Molecule SMILES: CC12CC(O1)C(=O)CC2
Rotational constants A, B, C (GHz): 3.40117, 1.42471, 1.21145
Dipole moment mu (Debye): 3.1799
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1069.2444
Zero-point vibrational energy (Hartree): 0.159596
Internal energy at 0 K (Hartree): -423.046085
Internal energy at 298.15 K (Hartree): -423.038106
Enthalpy at 298.15 K (Hartree): -423.037162
Free energy at 298.15 K (Hartree): -423.078413
Heat capacity at 298.15 K (cal/mol K): 31.345
Atomization energy at 0 K (kcal/mol): -1874.2394886371
Atomization energy at 298.15 K (kcal/mol): -1886.1194890251
Atomization enthalpy at 298.15 K (kcal/mol): -1896.7883970431
Atomization free energy at 298.15 K (kcal/mol): -1745.01467774