Molecule SMILES: CCC1OCC(O)C1O
Rotational constants A, B, C (GHz): 2.47458, 1.30986, 1.04305
Dipole moment mu (Debye): 1.4031
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1241.3194
Zero-point vibrational energy (Hartree): 0.182764
Internal energy at 0 K (Hartree): -461.367501
Internal energy at 298.15 K (Hartree): -461.358302
Enthalpy at 298.15 K (Hartree): -461.357358
Free energy at 298.15 K (Hartree): -461.40176
Heat capacity at 298.15 K (cal/mol K): 35.027
Atomization energy at 0 K (kcal/mol): -1938.9124487041
Atomization energy at 298.15 K (kcal/mol): -1951.8033660911
Atomization enthalpy at 298.15 K (kcal/mol): -1963.658266119
Atomization free energy at 298.15 K (kcal/mol): -1797.2723722421