Molecule SMILES: CC12CC(C1)C(=O)C2=O
Rotational constants A, B, C (GHz): 2.60773, 1.76755, 1.26434
Dipole moment mu (Debye): 4.6835
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1537
Electronic spatial extent r2 (Bohr^2): 1007.3954
Zero-point vibrational energy (Hartree): 0.135962
Internal energy at 0 K (Hartree): -421.847279
Internal energy at 298.15 K (Hartree): -421.839446
Enthalpy at 298.15 K (Hartree): -421.838502
Free energy at 298.15 K (Hartree): -421.879466
Heat capacity at 298.15 K (cal/mol K): 30.092
Atomization energy at 0 K (kcal/mol): -1749.8295542971
Atomization energy at 298.15 K (kcal/mol): -1760.0240655111
Atomization enthalpy at 298.15 K (kcal/mol): -1769.506981519
Atomization free energy at 298.15 K (kcal/mol): -1633.8872264031