Molecule SMILES: COC1CC1C(O)CO
Rotational constants A, B, C (GHz): 2.69293, 0.99308, 0.81679
Dipole moment mu (Debye): 3.0014
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1457.879
Zero-point vibrational energy (Hartree): 0.180729
Internal energy at 0 K (Hartree): -461.325587
Internal energy at 298.15 K (Hartree): -461.315487
Enthalpy at 298.15 K (Hartree): -461.314543
Free energy at 298.15 K (Hartree): -461.360733
Heat capacity at 298.15 K (cal/mol K): 37.201
Atomization energy at 0 K (kcal/mol): -1912.6110364781
Atomization energy at 298.15 K (kcal/mol): -1924.9365682561
Atomization enthalpy at 298.15 K (kcal/mol): -1936.791468284
Atomization free energy at 298.15 K (kcal/mol): -1771.5275604991