Molecule SMILES: C1CC12CC(=O)C(=O)C2
Rotational constants A, B, C (GHz): 3.02448, 1.31501, 1.03308
Dipole moment mu (Debye): 4.5181
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0877
HOMO-LUMO gap (Hartree): 0.1426
Electronic spatial extent r2 (Bohr^2): 1152.5458
Zero-point vibrational energy (Hartree): 0.135137
Internal energy at 0 K (Hartree): -421.850605
Internal energy at 298.15 K (Hartree): -421.84265
Enthalpy at 298.15 K (Hartree): -421.841706
Free energy at 298.15 K (Hartree): -421.883489
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1751.916649231
Atomization energy at 298.15 K (kcal/mol): -1762.0346043471
Atomization enthalpy at 298.15 K (kcal/mol): -1771.517520355
Atomization free energy at 298.15 K (kcal/mol): -1636.41169511