Molecule SMILES: COC1C2CC1C(O)C2
Rotational constants A, B, C (GHz): 2.95737, 1.22703, 1.11434
Dipole moment mu (Debye): 1.988
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1205.7468
Zero-point vibrational energy (Hartree): 0.183402
Internal energy at 0 K (Hartree): -424.199076
Internal energy at 298.15 K (Hartree): -424.19053
Enthalpy at 298.15 K (Hartree): -424.189585
Free energy at 298.15 K (Hartree): -424.232117
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1969.9000981421
Atomization energy at 298.15 K (kcal/mol): -1983.2014064151
Atomization enthalpy at 298.15 K (kcal/mol): -1995.055678934
Atomization free energy at 298.15 K (kcal/mol): -1827.7517393901