Molecule SMILES: CCC1[NH2+]CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.45628, 1.23066, 1.02456
Dipole moment mu (Debye): 5.4199
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1260.2185
Zero-point vibrational energy (Hartree): 0.172085
Internal energy at 0 K (Hartree): -440.305164
Internal energy at 298.15 K (Hartree): -440.296266
Enthalpy at 298.15 K (Hartree): -440.295322
Free energy at 298.15 K (Hartree): -440.33908
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -1887.8671015901
Atomization energy at 298.15 K (kcal/mol): -1900.0583464421
Atomization enthalpy at 298.15 K (kcal/mol): -1911.320250465
Atomization free energy at 298.15 K (kcal/mol): -1752.6451871801