Molecule SMILES: CC1CC1C1CC(O)C1
Rotational constants A, B, C (GHz): 3.93891, 0.80659, 0.73445
Dipole moment mu (Debye): 1.283
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1621.7696
Zero-point vibrational energy (Hartree): 0.205256
Internal energy at 0 K (Hartree): -388.267604
Internal energy at 298.15 K (Hartree): -388.257916
Enthalpy at 298.15 K (Hartree): -388.256972
Free energy at 298.15 K (Hartree): -388.30259
Heat capacity at 298.15 K (cal/mol K): 36.838
Atomization energy at 0 K (kcal/mol): -2149.2352677431
Atomization energy at 298.15 K (kcal/mol): -2163.5976937351
Atomization enthalpy at 298.15 K (kcal/mol): -2176.638585773
Atomization free energy at 298.15 K (kcal/mol): -1995.1924758961