Molecule SMILES: COC1CC2C(O)CC12
Rotational constants A, B, C (GHz): 2.52407, 1.44017, 1.3187
Dipole moment mu (Debye): 2.3708
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1107.5253
Zero-point vibrational energy (Hartree): 0.183111
Internal energy at 0 K (Hartree): -424.184851
Internal energy at 298.15 K (Hartree): -424.176359
Enthalpy at 298.15 K (Hartree): -424.175415
Free energy at 298.15 K (Hartree): -424.217767
Heat capacity at 298.15 K (cal/mol K): 33.263
Atomization energy at 0 K (kcal/mol): -1960.9737826171
Atomization energy at 298.15 K (kcal/mol): -1974.308976376
Atomization enthalpy at 298.15 K (kcal/mol): -1986.163876404
Atomization free energy at 298.15 K (kcal/mol): -1818.7469852401