Molecule SMILES: OCC1CCC(O)C1O
Rotational constants A, B, C (GHz): 2.2986, 1.3026, 1.03944
Dipole moment mu (Debye): 2.2403
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1232.0946
Zero-point vibrational energy (Hartree): 0.183182
Internal energy at 0 K (Hartree): -461.363451
Internal energy at 298.15 K (Hartree): -461.354078
Enthalpy at 298.15 K (Hartree): -461.353134
Free energy at 298.15 K (Hartree): -461.397991
Heat capacity at 298.15 K (cal/mol K): 35.722
Atomization energy at 0 K (kcal/mol): -1936.3710372541
Atomization energy at 298.15 K (kcal/mol): -1949.1527680751
Atomization enthalpy at 298.15 K (kcal/mol): -1961.0076681031
Atomization free energy at 298.15 K (kcal/mol): -1794.907290821