Molecule SMILES: C[NH+]=C1CC(N1)C([O-])=O
Rotational constants A, B, C (GHz): 4.09622, 0.9325, 0.81904
Dipole moment mu (Debye): 6.6385
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1387.8036
Zero-point vibrational energy (Hartree): 0.135897
Internal energy at 0 K (Hartree): -455.171045
Internal energy at 298.15 K (Hartree): -455.16189
Enthalpy at 298.15 K (Hartree): -455.160946
Free energy at 298.15 K (Hartree): -455.206003
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1655.444670589
Atomization energy at 298.15 K (kcal/mol): -1664.8083598871
Atomization enthalpy at 298.15 K (kcal/mol): -1674.2912758951
Atomization free energy at 298.15 K (kcal/mol): -1540.624956296