Molecule SMILES: OC1CC1(O)CC1CC1
Rotational constants A, B, C (GHz): 4.21899, 0.85595, 0.80533
Dipole moment mu (Debye): 2.36
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1491.9932
Zero-point vibrational energy (Hartree): 0.180776
Internal energy at 0 K (Hartree): -424.188621
Internal energy at 298.15 K (Hartree): -424.179049
Enthalpy at 298.15 K (Hartree): -424.178105
Free energy at 298.15 K (Hartree): -424.223311
Heat capacity at 298.15 K (cal/mol K): 36.546
Atomization energy at 0 K (kcal/mol): -1963.3394915471
Atomization energy at 298.15 K (kcal/mol): -1975.9969755861
Atomization enthalpy at 298.15 K (kcal/mol): -1987.851875614
Atomization free energy at 298.15 K (kcal/mol): -1822.225895136