Molecule SMILES: CC1(C)OCC(O)C1O
Rotational constants A, B, C (GHz): 2.25951, 1.57507, 1.2482
Dipole moment mu (Debye): 1.6394
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1111.4254
Zero-point vibrational energy (Hartree): 0.181059
Internal energy at 0 K (Hartree): -461.370627
Internal energy at 298.15 K (Hartree): -461.360838
Enthalpy at 298.15 K (Hartree): -461.359894
Free energy at 298.15 K (Hartree): -461.404851
Heat capacity at 298.15 K (cal/mol K): 37.064
Atomization energy at 0 K (kcal/mol): -1940.8740418381
Atomization energy at 298.15 K (kcal/mol): -1953.394728915
Atomization enthalpy at 298.15 K (kcal/mol): -1965.249628943
Atomization free energy at 298.15 K (kcal/mol): -1799.2120025611