Molecule SMILES: CC1CC(C)C1C(C)=O
Rotational constants A, B, C (GHz): 1.82251, 1.63036, 1.09646
Dipole moment mu (Debye): 2.4048
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1261.3331
Zero-point vibrational energy (Hartree): 0.204005
Internal energy at 0 K (Hartree): -388.312529
Internal energy at 298.15 K (Hartree): -388.302268
Enthalpy at 298.15 K (Hartree): -388.301324
Free energy at 298.15 K (Hartree): -388.348174
Heat capacity at 298.15 K (cal/mol K): 38.027
Atomization energy at 0 K (kcal/mol): -2177.426109568
Atomization energy at 298.15 K (kcal/mol): -2191.4289729031
Atomization enthalpy at 298.15 K (kcal/mol): -2204.469864941
Atomization free energy at 298.15 K (kcal/mol): -2023.796846152