Molecule SMILES: CC1C(CO)C2CC12O
Rotational constants A, B, C (GHz): 2.96322, 1.17135, 0.99776
Dipole moment mu (Debye): 2.0862
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1256.656
Zero-point vibrational energy (Hartree): 0.18099
Internal energy at 0 K (Hartree): -424.186973
Internal energy at 298.15 K (Hartree): -424.177287
Enthalpy at 298.15 K (Hartree): -424.176343
Free energy at 298.15 K (Hartree): -424.221005
Heat capacity at 298.15 K (cal/mol K): 36.719
Atomization energy at 0 K (kcal/mol): -1962.3053567151
Atomization energy at 298.15 K (kcal/mol): -1974.891304728
Atomization enthalpy at 298.15 K (kcal/mol): -1986.746204756
Atomization free energy at 298.15 K (kcal/mol): -1820.778859382