Molecule SMILES: OCC1(CC1)C1CC1O
Rotational constants A, B, C (GHz): 2.44706, 1.20633, 1.0558
Dipole moment mu (Debye): 2.2934
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1255.7427
Zero-point vibrational energy (Hartree): 0.181646
Internal energy at 0 K (Hartree): -424.179874
Internal energy at 298.15 K (Hartree): -424.170365
Enthalpy at 298.15 K (Hartree): -424.16942
Free energy at 298.15 K (Hartree): -424.214206
Heat capacity at 298.15 K (cal/mol K): 36.476
Atomization energy at 0 K (kcal/mol): -1957.8506703241
Atomization energy at 298.15 K (kcal/mol): -1970.5476874301
Atomization enthalpy at 298.15 K (kcal/mol): -1982.401959949
Atomization free energy at 298.15 K (kcal/mol): -1816.5124256911