Molecule SMILES: OC1(CC2CC12)C=O
Rotational constants A, B, C (GHz): 4.41481, 1.60647, 1.49331
Dipole moment mu (Debye): 2.5079
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 878.148
Zero-point vibrational energy (Hartree): 0.129782
Internal energy at 0 K (Hartree): -383.719582
Internal energy at 298.15 K (Hartree): -383.712352
Enthalpy at 298.15 K (Hartree): -383.711408
Free energy at 298.15 K (Hartree): -383.750969
Heat capacity at 298.15 K (cal/mol K): 27.789
Atomization energy at 0 K (kcal/mol): -1573.5465884721
Atomization energy at 298.15 K (kcal/mol): -1583.23030736
Atomization enthalpy at 298.15 K (kcal/mol): -1592.120854872
Atomization free energy at 298.15 K (kcal/mol): -1466.229371783