Molecule SMILES: C1OC1C1CC2CC2C1
Rotational constants A, B, C (GHz): 3.61635, 1.09215, 1.02441
Dipole moment mu (Debye): 1.8183
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1253.8501
Zero-point vibrational energy (Hartree): 0.18432
Internal energy at 0 K (Hartree): -387.065954
Internal energy at 298.15 K (Hartree): -387.057908
Enthalpy at 298.15 K (Hartree): -387.056964
Free energy at 298.15 K (Hartree): -387.099006
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -2023.040697807
Atomization energy at 298.15 K (kcal/mol): -2036.6563880891
Atomization enthalpy at 298.15 K (kcal/mol): -2048.511288117
Atomization free energy at 298.15 K (kcal/mol): -1881.155265326