Molecule SMILES: CC1C2CC1(C)C2=O
Rotational constants A, B, C (GHz): 2.98614, 1.96106, 1.57303
Dipole moment mu (Debye): 3.1064
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 900.5926
Zero-point vibrational energy (Hartree): 0.15308
Internal energy at 0 K (Hartree): -347.781039
Internal energy at 298.15 K (Hartree): -347.773087
Enthalpy at 298.15 K (Hartree): -347.772142
Free energy at 298.15 K (Hartree): -347.812951
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1748.4446419341
Atomization energy at 298.15 K (kcal/mol): -1759.453032321
Atomization enthalpy at 298.15 K (kcal/mol): -1769.528944334
Atomization free energy at 298.15 K (kcal/mol): -1628.3419293701