Molecule SMILES: C[NH2+]CCC(=O)C([O-])=O
Rotational constants A, B, C (GHz): 4.46374, 0.66731, 0.58871
Dipole moment mu (Debye): 20.8468
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.149
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1052
Electronic spatial extent r2 (Bohr^2): 1824.5058
Zero-point vibrational energy (Hartree): 0.145981
Internal energy at 0 K (Hartree): -476.176524
Internal energy at 298.15 K (Hartree): -476.166086
Enthalpy at 298.15 K (Hartree): -476.165142
Free energy at 298.15 K (Hartree): -476.215384
Heat capacity at 298.15 K (cal/mol K): 34.627
Atomization energy at 0 K (kcal/mol): -1670.8111109811
Atomization energy at 298.15 K (kcal/mol): -1680.2582589761
Atomization enthalpy at 298.15 K (kcal/mol): -1690.3341709891
Atomization free energy at 298.15 K (kcal/mol): -1551.806539167