Molecule SMILES: CC1CC(O)C(O1)C=O
Rotational constants A, B, C (GHz): 2.74558, 1.25485, 1.03747
Dipole moment mu (Debye): 1.17
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1203.2388
Zero-point vibrational energy (Hartree): 0.157464
Internal energy at 0 K (Hartree): -460.176666
Internal energy at 298.15 K (Hartree): -460.167408
Enthalpy at 298.15 K (Hartree): -460.166464
Free energy at 298.15 K (Hartree): -460.211428
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1819.5043886031
Atomization energy at 298.15 K (kcal/mol): -1830.5811774711
Atomization enthalpy at 298.15 K (kcal/mol): -1841.2500854891
Atomization free energy at 298.15 K (kcal/mol): -1691.55091094