Molecule SMILES: CC[NH+]=CNCC([O-])=O
Rotational constants A, B, C (GHz): 6.65798, 0.51721, 0.49846
Dipole moment mu (Debye): 7.7485
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 2184.647
Zero-point vibrational energy (Hartree): 0.158114
Internal energy at 0 K (Hartree): -456.38812
Internal energy at 298.15 K (Hartree): -456.377916
Enthalpy at 298.15 K (Hartree): -456.376972
Free energy at 298.15 K (Hartree): -456.42564
Heat capacity at 298.15 K (cal/mol K): 35.134
Atomization energy at 0 K (kcal/mol): -1791.3185668501
Atomization energy at 298.15 K (kcal/mol): -1801.8011046951
Atomization enthalpy at 298.15 K (kcal/mol): -1812.4700127131
Atomization free energy at 298.15 K (kcal/mol): -1664.735568843