Molecule SMILES: CC1CC(O1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.61718, 1.31764, 1.0382
Dipole moment mu (Debye): 3.4185
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1177.6819
Zero-point vibrational energy (Hartree): 0.132053
Internal energy at 0 K (Hartree): -458.96071
Internal energy at 298.15 K (Hartree): -458.951319
Enthalpy at 298.15 K (Hartree): -458.950375
Free energy at 298.15 K (Hartree): -458.995854
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -1684.3326749131
Atomization energy at 298.15 K (kcal/mol): -1693.548899596
Atomization enthalpy at 298.15 K (kcal/mol): -1703.0318156041
Atomization free energy at 298.15 K (kcal/mol): -1569.98986746