Molecule SMILES: CC1CC(=O)C=CN1C
Rotational constants A, B, C (GHz): 2.88595, 1.33319, 1.06539
Dipole moment mu (Debye): 5.5982
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1188.3868
Zero-point vibrational energy (Hartree): 0.171583
Internal energy at 0 K (Hartree): -403.189932
Internal energy at 298.15 K (Hartree): -403.180935
Enthalpy at 298.15 K (Hartree): -403.179991
Free energy at 298.15 K (Hartree): -403.223595
Heat capacity at 298.15 K (cal/mol K): 33.753
Atomization energy at 0 K (kcal/mol): -1952.2338372651
Atomization energy at 298.15 K (kcal/mol): -1964.363586235
Atomization enthalpy at 298.15 K (kcal/mol): -1975.625490258
Atomization free energy at 298.15 K (kcal/mol): -1817.10918675