Molecule SMILES: CC12CC1(OCC2)C=O
Rotational constants A, B, C (GHz): 2.5757, 1.61458, 1.21071
Dipole moment mu (Debye): 3.1733
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1073.1555
Zero-point vibrational energy (Hartree): 0.158482
Internal energy at 0 K (Hartree): -423.034962
Internal energy at 298.15 K (Hartree): -423.026497
Enthalpy at 298.15 K (Hartree): -423.025552
Free energy at 298.15 K (Hartree): -423.067604
Heat capacity at 298.15 K (cal/mol K): 32.473
Atomization energy at 0 K (kcal/mol): -1867.2597060301
Atomization energy at 298.15 K (kcal/mol): -1878.834737044
Atomization enthalpy at 298.15 K (kcal/mol): -1889.503017553
Atomization free energy at 298.15 K (kcal/mol): -1738.231932959