Molecule SMILES: CC1CC(=O)C=C1N
Rotational constants A, B, C (GHz): 3.37717, 1.73103, 1.22876
Dipole moment mu (Debye): 5.968
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 979.5031
Zero-point vibrational energy (Hartree): 0.142963
Internal energy at 0 K (Hartree): -363.917646
Internal energy at 298.15 K (Hartree): -363.909669
Enthalpy at 298.15 K (Hartree): -363.908725
Free energy at 298.15 K (Hartree): -363.949959
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1685.562592553
Atomization energy at 298.15 K (kcal/mol): -1695.6661149621
Atomization enthalpy at 298.15 K (kcal/mol): -1705.149658479
Atomization free energy at 298.15 K (kcal/mol): -1572.088885065