Molecule SMILES: OC1(CC11COC1)C=O
Rotational constants A, B, C (GHz): 3.07587, 1.16384, 1.07242
Dipole moment mu (Debye): 2.1905
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1165.0248
Zero-point vibrational energy (Hartree): 0.133778
Internal energy at 0 K (Hartree): -458.927552
Internal energy at 298.15 K (Hartree): -458.91896
Enthalpy at 298.15 K (Hartree): -458.918016
Free energy at 298.15 K (Hartree): -458.961138
Heat capacity at 298.15 K (cal/mol K): 31.557
Atomization energy at 0 K (kcal/mol): -1663.5257314911
Atomization energy at 298.15 K (kcal/mol): -1673.2433358651
Atomization enthalpy at 298.15 K (kcal/mol): -1682.7262518731
Atomization free energy at 298.15 K (kcal/mol): -1548.2052650161