Molecule SMILES: CC12CC(O)(C1O)C2O
Rotational constants A, B, C (GHz): 1.95871, 1.7457, 1.28416
Dipole moment mu (Debye): 2.1287
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1078.6666
Zero-point vibrational energy (Hartree): 0.156838
Internal energy at 0 K (Hartree): -460.111973
Internal energy at 298.15 K (Hartree): -460.102454
Enthalpy at 298.15 K (Hartree): -460.101509
Free energy at 298.15 K (Hartree): -460.145385
Heat capacity at 298.15 K (cal/mol K): 36.245
Atomization energy at 0 K (kcal/mol): -1778.9089488661
Atomization energy at 298.15 K (kcal/mol): -1789.8219578851
Atomization enthalpy at 298.15 K (kcal/mol): -1800.4902383941
Atomization free energy at 298.15 K (kcal/mol): -1650.108334053