Molecule SMILES: CC(=O)C1CC2(C)OC12
Rotational constants A, B, C (GHz): 3.91311, 1.03518, 0.99865
Dipole moment mu (Debye): 3.3392
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1270.2619
Zero-point vibrational energy (Hartree): 0.156563
Internal energy at 0 K (Hartree): -423.015422
Internal energy at 298.15 K (Hartree): -423.00625
Enthalpy at 298.15 K (Hartree): -423.005306
Free energy at 298.15 K (Hartree): -423.049644
Heat capacity at 298.15 K (cal/mol K): 33.89
Atomization energy at 0 K (kcal/mol): -1854.9981801701
Atomization energy at 298.15 K (kcal/mol): -1866.1295623211
Atomization enthalpy at 298.15 K (kcal/mol): -1876.798470339
Atomization free energy at 298.15 K (kcal/mol): -1726.961871319