Molecule SMILES: CC1(CC2CC2O1)C=O
Rotational constants A, B, C (GHz): 2.82641, 1.40089, 1.24409
Dipole moment mu (Debye): 1.7027
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1090.6555
Zero-point vibrational energy (Hartree): 0.157958
Internal energy at 0 K (Hartree): -423.027793
Internal energy at 298.15 K (Hartree): -423.019275
Enthalpy at 298.15 K (Hartree): -423.018331
Free energy at 298.15 K (Hartree): -423.0613
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1862.761094009
Atomization energy at 298.15 K (kcal/mol): -1874.3028670461
Atomization enthalpy at 298.15 K (kcal/mol): -1884.971775064
Atomization free energy at 298.15 K (kcal/mol): -1734.2761162231