Molecule SMILES: OC1C2CC(CC12)C=O
Rotational constants A, B, C (GHz): 3.3701, 1.06285, 1.03411
Dipole moment mu (Debye): 3.7045
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1226.7435
Zero-point vibrational energy (Hartree): 0.159638
Internal energy at 0 K (Hartree): -423.029545
Internal energy at 298.15 K (Hartree): -423.021132
Enthalpy at 298.15 K (Hartree): -423.020188
Free energy at 298.15 K (Hartree): -423.062991
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1863.8604897771
Atomization energy at 298.15 K (kcal/mol): -1875.4681512591
Atomization enthalpy at 298.15 K (kcal/mol): -1886.137059277
Atomization free energy at 298.15 K (kcal/mol): -1735.3372339421