Molecule SMILES: CN(C)C=[NH+]CC([O-])=O
Rotational constants A, B, C (GHz): 4.40478, 0.68018, 0.62249
Dipole moment mu (Debye): 7.4702
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1786.0951
Zero-point vibrational energy (Hartree): 0.157688
Internal energy at 0 K (Hartree): -456.382117
Internal energy at 298.15 K (Hartree): -456.37184
Enthalpy at 298.15 K (Hartree): -456.370895
Free energy at 298.15 K (Hartree): -456.418749
Heat capacity at 298.15 K (cal/mol K): 35.171
Atomization energy at 0 K (kcal/mol): -1787.551630323
Atomization energy at 298.15 K (kcal/mol): -1797.9883600111
Atomization enthalpy at 298.15 K (kcal/mol): -1808.65664052
Atomization free energy at 298.15 K (kcal/mol): -1660.411404324