Molecule SMILES: O=CC1CC2NC12
Rotational constants A, B, C (GHz): 6.45468, 1.92775, 1.73207
Dipole moment mu (Debye): 4.0016
Isotropic polarizability alpha (Bohr^3): 57.91
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 723.9071
Zero-point vibrational energy (Hartree): 0.113865
Internal energy at 0 K (Hartree): -324.532283
Internal energy at 298.15 K (Hartree): -324.526042
Enthalpy at 298.15 K (Hartree): -324.525098
Free energy at 298.15 K (Hartree): -324.562727
Heat capacity at 298.15 K (cal/mol K): 22.878
Atomization energy at 0 K (kcal/mol): -1347.934512648
Atomization energy at 298.15 K (kcal/mol): -1356.46110494
Atomization enthalpy at 298.15 K (kcal/mol): -1364.166287951
Atomization free energy at 298.15 K (kcal/mol): -1255.786071016