Molecule SMILES: CC1CC(O)(C=O)C1O
Rotational constants A, B, C (GHz): 1.97625, 1.51077, 1.36931
Dipole moment mu (Debye): 2.5249
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1093.7464
Zero-point vibrational energy (Hartree): 0.155989
Internal energy at 0 K (Hartree): -460.155763
Internal energy at 298.15 K (Hartree): -460.145949
Enthalpy at 298.15 K (Hartree): -460.145005
Free energy at 298.15 K (Hartree): -460.190045
Heat capacity at 298.15 K (cal/mol K): 36.198
Atomization energy at 0 K (kcal/mol): -1806.3875679761
Atomization energy at 298.15 K (kcal/mol): -1817.11546184
Atomization enthalpy at 298.15 K (kcal/mol): -1827.7843698581
Atomization free energy at 298.15 K (kcal/mol): -1678.132885993