Molecule SMILES: COC12CC(C)(C1)C2=O
Rotational constants A, B, C (GHz): 3.01719, 1.30585, 1.10963
Dipole moment mu (Debye): 2.3109
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1173.854
Zero-point vibrational energy (Hartree): 0.157365
Internal energy at 0 K (Hartree): -422.992653
Internal energy at 298.15 K (Hartree): -422.983446
Enthalpy at 298.15 K (Hartree): -422.982502
Free energy at 298.15 K (Hartree): -423.0267
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -1840.7104277491
Atomization energy at 298.15 K (kcal/mol): -1851.8198470851
Atomization enthalpy at 298.15 K (kcal/mol): -1862.488755103
Atomization free energy at 298.15 K (kcal/mol): -1712.5643048231