Molecule SMILES: OCCC1CC(O)C1O
Rotational constants A, B, C (GHz): 2.14012, 1.39167, 1.26428
Dipole moment mu (Debye): 3.8437
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1147.9832
Zero-point vibrational energy (Hartree): 0.183138
Internal energy at 0 K (Hartree): -461.340682
Internal energy at 298.15 K (Hartree): -461.331588
Enthalpy at 298.15 K (Hartree): -461.330644
Free energy at 298.15 K (Hartree): -461.374563
Heat capacity at 298.15 K (cal/mol K): 35.335
Atomization energy at 0 K (kcal/mol): -1922.0832848331
Atomization energy at 298.15 K (kcal/mol): -1935.040090665
Atomization enthalpy at 298.15 K (kcal/mol): -1946.894990693
Atomization free energy at 298.15 K (kcal/mol): -1780.2060099691