Molecule SMILES: O=CC12CC(CC1)C2=O
Rotational constants A, B, C (GHz): 2.56979, 1.55373, 1.27127
Dipole moment mu (Debye): 3.7966
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1033.0089
Zero-point vibrational energy (Hartree): 0.136325
Internal energy at 0 K (Hartree): -421.840402
Internal energy at 298.15 K (Hartree): -421.832658
Enthalpy at 298.15 K (Hartree): -421.831714
Free energy at 298.15 K (Hartree): -421.872964
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1745.5141749041
Atomization energy at 298.15 K (kcal/mol): -1755.7645344191
Atomization enthalpy at 298.15 K (kcal/mol): -1765.247450427
Atomization free energy at 298.15 K (kcal/mol): -1629.8071628851