Molecule SMILES: COC1(C)C(O)CC1O
Rotational constants A, B, C (GHz): 2.07765, 1.4969, 1.39951
Dipole moment mu (Debye): 2.0354
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1111.3843
Zero-point vibrational energy (Hartree): 0.179873
Internal energy at 0 K (Hartree): -461.33293
Internal energy at 298.15 K (Hartree): -461.322929
Enthalpy at 298.15 K (Hartree): -461.321985
Free energy at 298.15 K (Hartree): -461.367006
Heat capacity at 298.15 K (cal/mol K): 37.884
Atomization energy at 0 K (kcal/mol): -1917.2188350651
Atomization energy at 298.15 K (kcal/mol): -1929.606490234
Atomization enthalpy at 298.15 K (kcal/mol): -1941.461390262
Atomization free energy at 298.15 K (kcal/mol): -1775.463924456