Molecule SMILES: CC1=CC(=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.5466, 1.66778, 1.2017
Dipole moment mu (Debye): 4.092
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1079.2027
Zero-point vibrational energy (Hartree): 0.161198
Internal energy at 0 K (Hartree): -385.919304
Internal energy at 298.15 K (Hartree): -385.911702
Enthalpy at 298.15 K (Hartree): -385.910758
Free energy at 298.15 K (Hartree): -385.951141
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1931.3591228711
Atomization energy at 298.15 K (kcal/mol): -1943.476321661
Atomization enthalpy at 298.15 K (kcal/mol): -1954.145229679
Atomization free energy at 298.15 K (kcal/mol): -1802.0822287271