Molecule SMILES: C[NH2+]CCC(C=O)=N[O-]
Rotational constants A, B, C (GHz): 3.23665, 0.86984, 0.7141
Dipole moment mu (Debye): 7.5115
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1573.0006
Zero-point vibrational energy (Hartree): 0.158024
Internal energy at 0 K (Hartree): -456.283565
Internal energy at 298.15 K (Hartree): -456.273752
Enthalpy at 298.15 K (Hartree): -456.272808
Free energy at 298.15 K (Hartree): -456.318953
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -1725.7093633551
Atomization energy at 298.15 K (kcal/mol): -1736.4372572191
Atomization enthalpy at 298.15 K (kcal/mol): -1747.1061652371
Atomization free energy at 298.15 K (kcal/mol): -1597.7885161601