Molecule SMILES: CC12CC(C1)(OC2)C=O
Rotational constants A, B, C (GHz): 3.45016, 1.27293, 1.09822
Dipole moment mu (Debye): 2.965
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1146.6546
Zero-point vibrational energy (Hartree): 0.158212
Internal energy at 0 K (Hartree): -423.018848
Internal energy at 298.15 K (Hartree): -423.010418
Enthalpy at 298.15 K (Hartree): -423.009474
Free energy at 298.15 K (Hartree): -423.052886
Heat capacity at 298.15 K (cal/mol K): 31.984
Atomization energy at 0 K (kcal/mol): -1857.1480260041
Atomization energy at 298.15 K (kcal/mol): -1868.7450198331
Atomization enthalpy at 298.15 K (kcal/mol): -1879.4139278511
Atomization free energy at 298.15 K (kcal/mol): -1728.9962554971