Molecule SMILES: C[NH+]=C(N(C)C)C([O-])=O
Rotational constants A, B, C (GHz): 1.95547, 1.55797, 0.89177
Dipole moment mu (Debye): 8.6882
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1299.113
Zero-point vibrational energy (Hartree): 0.157647
Internal energy at 0 K (Hartree): -456.367218
Internal energy at 298.15 K (Hartree): -456.356941
Enthalpy at 298.15 K (Hartree): -456.355997
Free energy at 298.15 K (Hartree): -456.402971
Heat capacity at 298.15 K (cal/mol K): 35.73
Atomization energy at 0 K (kcal/mol): -1778.202373732
Atomization energy at 298.15 K (kcal/mol): -1788.6391034201
Atomization enthalpy at 298.15 K (kcal/mol): -1799.308011438
Atomization free energy at 298.15 K (kcal/mol): -1650.510567322