Molecule SMILES: COC(C)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.02932, 1.49621, 1.00982
Dipole moment mu (Debye): 3.4333
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1251.4041
Zero-point vibrational energy (Hartree): 0.179247
Internal energy at 0 K (Hartree): -461.328197
Internal energy at 298.15 K (Hartree): -461.317824
Enthalpy at 298.15 K (Hartree): -461.31688
Free energy at 298.15 K (Hartree): -461.363314
Heat capacity at 298.15 K (cal/mol K): 38.692
Atomization energy at 0 K (kcal/mol): -1914.2488349681
Atomization energy at 298.15 K (kcal/mol): -1926.403056789
Atomization enthalpy at 298.15 K (kcal/mol): -1938.257956817
Atomization free energy at 298.15 K (kcal/mol): -1773.147161228