Molecule SMILES: C[NH+]=CN1CC1C([O-])=O
Rotational constants A, B, C (GHz): 3.03372, 1.37504, 1.04607
Dipole moment mu (Debye): 3.1038
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1141.9927
Zero-point vibrational energy (Hartree): 0.137094
Internal energy at 0 K (Hartree): -455.150049
Internal energy at 298.15 K (Hartree): -455.142021
Enthalpy at 298.15 K (Hartree): -455.141077
Free energy at 298.15 K (Hartree): -455.182866
Heat capacity at 298.15 K (cal/mol K): 29.99
Atomization energy at 0 K (kcal/mol): -1642.2694916251
Atomization energy at 298.15 K (kcal/mol): -1652.3403835661
Atomization enthalpy at 298.15 K (kcal/mol): -1661.823299574
Atomization free energy at 298.15 K (kcal/mol): -1526.106280563