Molecule SMILES: CC1[NH+]=CNC1C([O-])=O
Rotational constants A, B, C (GHz): 2.72057, 1.50576, 1.10751
Dipole moment mu (Debye): 5.3831
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1082.6806
Zero-point vibrational energy (Hartree): 0.137564
Internal energy at 0 K (Hartree): -455.198685
Internal energy at 298.15 K (Hartree): -455.190514
Enthalpy at 298.15 K (Hartree): -455.18957
Free energy at 298.15 K (Hartree): -455.231921
Heat capacity at 298.15 K (cal/mol K): 30.421
Atomization energy at 0 K (kcal/mol): -1672.7890193491
Atomization energy at 298.15 K (kcal/mol): -1682.7701775031
Atomization enthalpy at 298.15 K (kcal/mol): -1692.253093511
Atomization free energy at 298.15 K (kcal/mol): -1556.888734558