Molecule SMILES: CC1CC(=O)C(C)O1
Rotational constants A, B, C (GHz): 2.81961, 1.95648, 1.46593
Dipole moment mu (Debye): 1.7902
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 928.1301
Zero-point vibrational energy (Hartree): 0.152609
Internal energy at 0 K (Hartree): -384.974642
Internal energy at 298.15 K (Hartree): -384.966397
Enthalpy at 298.15 K (Hartree): -384.965453
Free energy at 298.15 K (Hartree): -385.007501
Heat capacity at 298.15 K (cal/mol K): 30.436
Atomization energy at 0 K (kcal/mol): -1733.2564140981
Atomization energy at 298.15 K (kcal/mol): -1744.080316839
Atomization enthalpy at 298.15 K (kcal/mol): -1754.156856361
Atomization free energy at 298.15 K (kcal/mol): -1613.491928885