Molecule SMILES: C[NH+]=CNC(C)C([O-])=O
Rotational constants A, B, C (GHz): 3.55795, 0.73745, 0.66387
Dipole moment mu (Debye): 7.344
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1720.4034
Zero-point vibrational energy (Hartree): 0.157705
Internal energy at 0 K (Hartree): -456.388803
Internal energy at 298.15 K (Hartree): -456.378415
Enthalpy at 298.15 K (Hartree): -456.377471
Free energy at 298.15 K (Hartree): -456.42551
Heat capacity at 298.15 K (cal/mol K): 35.823
Atomization energy at 0 K (kcal/mol): -1791.747155497
Atomization energy at 298.15 K (kcal/mol): -1802.1142316861
Atomization enthalpy at 298.15 K (kcal/mol): -1812.783139704
Atomization free energy at 298.15 K (kcal/mol): -1664.653992673