Molecule SMILES: COC12CC1(CC2)C=O
Rotational constants A, B, C (GHz): 1.92308, 1.89496, 1.14826
Dipole moment mu (Debye): 2.4438
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1117.4866
Zero-point vibrational energy (Hartree): 0.157791
Internal energy at 0 K (Hartree): -423.001117
Internal energy at 298.15 K (Hartree): -422.992234
Enthalpy at 298.15 K (Hartree): -422.99129
Free energy at 298.15 K (Hartree): -423.034602
Heat capacity at 298.15 K (cal/mol K): 33.089
Atomization energy at 0 K (kcal/mol): -1846.0216639251
Atomization energy at 298.15 K (kcal/mol): -1857.334396177
Atomization enthalpy at 298.15 K (kcal/mol): -1868.003304195
Atomization free energy at 298.15 K (kcal/mol): -1717.522880941