Molecule SMILES: OCCC1C2CC2C1O
Rotational constants A, B, C (GHz): 3.06542, 0.99582, 0.874
Dipole moment mu (Debye): 1.0279
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1391.3235
Zero-point vibrational energy (Hartree): 0.182178
Internal energy at 0 K (Hartree): -424.185583
Internal energy at 298.15 K (Hartree): -424.176158
Enthalpy at 298.15 K (Hartree): -424.175213
Free energy at 298.15 K (Hartree): -424.220044
Heat capacity at 298.15 K (cal/mol K): 35.338
Atomization energy at 0 K (kcal/mol): -1961.4331192051
Atomization energy at 298.15 K (kcal/mol): -1974.182847067
Atomization enthalpy at 298.15 K (kcal/mol): -1986.037119586
Atomization free energy at 298.15 K (kcal/mol): -1820.175823233