Molecule SMILES: CC1C2C1(O)CC2(C)O
Rotational constants A, B, C (GHz): 2.67638, 1.29131, 1.06803
Dipole moment mu (Debye): 2.3682
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1228.2807
Zero-point vibrational energy (Hartree): 0.17957
Internal energy at 0 K (Hartree): -424.198283
Internal energy at 298.15 K (Hartree): -424.1885
Enthalpy at 298.15 K (Hartree): -424.187556
Free energy at 298.15 K (Hartree): -424.231873
Heat capacity at 298.15 K (cal/mol K): 37.973
Atomization energy at 0 K (kcal/mol): -1969.4024835051
Atomization energy at 298.15 K (kcal/mol): -1981.927563145
Atomization enthalpy at 298.15 K (kcal/mol): -1993.782463173
Atomization free energy at 298.15 K (kcal/mol): -1827.598627194