Molecule SMILES: CC1(CC1O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.79608, 1.23502, 1.07232
Dipole moment mu (Debye): 0.8122
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1220.0748
Zero-point vibrational energy (Hartree): 0.180113
Internal energy at 0 K (Hartree): -424.18859
Internal energy at 298.15 K (Hartree): -424.178882
Enthalpy at 298.15 K (Hartree): -424.177938
Free energy at 298.15 K (Hartree): -424.222956
Heat capacity at 298.15 K (cal/mol K): 37.805
Atomization energy at 0 K (kcal/mol): -1963.320038768
Atomization energy at 298.15 K (kcal/mol): -1975.892181583
Atomization enthalpy at 298.15 K (kcal/mol): -1987.747081611
Atomization free energy at 298.15 K (kcal/mol): -1822.003129441