Molecule SMILES: OC12CC1(COC2)C=O
Rotational constants A, B, C (GHz): 2.834, 1.60638, 1.25725
Dipole moment mu (Debye): 1.5349
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1003.4559
Zero-point vibrational energy (Hartree): 0.135672
Internal energy at 0 K (Hartree): -458.962223
Internal energy at 298.15 K (Hartree): -458.954445
Enthalpy at 298.15 K (Hartree): -458.953501
Free energy at 298.15 K (Hartree): -458.994103
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1685.2820960301
Atomization energy at 298.15 K (kcal/mol): -1695.5104927301
Atomization enthalpy at 298.15 K (kcal/mol): -1704.9934087381
Atomization free energy at 298.15 K (kcal/mol): -1568.8910992011