Molecule SMILES: CC12CC(OCC1)C2=O
Rotational constants A, B, C (GHz): 2.3436, 1.77674, 1.40628
Dipole moment mu (Debye): 3.2718
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1011.0929
Zero-point vibrational energy (Hartree): 0.15983
Internal energy at 0 K (Hartree): -423.029169
Internal energy at 298.15 K (Hartree): -423.021086
Enthalpy at 298.15 K (Hartree): -423.020142
Free energy at 298.15 K (Hartree): -423.061424
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1863.6245463931
Atomization energy at 298.15 K (kcal/mol): -1875.4392858451
Atomization enthalpy at 298.15 K (kcal/mol): -1886.1081938631
Atomization free energy at 298.15 K (kcal/mol): -1734.353927339