Molecule SMILES: CC12CC3C(O1)C23C=O
Rotational constants A, B, C (GHz): 2.89829, 1.44771, 1.27339
Dipole moment mu (Debye): 2.5678
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1044.0035
Zero-point vibrational energy (Hartree): 0.134266
Internal energy at 0 K (Hartree): -421.777167
Internal energy at 298.15 K (Hartree): -421.76916
Enthalpy at 298.15 K (Hartree): -421.768216
Free energy at 298.15 K (Hartree): -421.8098
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1705.8336432891
Atomization energy at 298.15 K (kcal/mol): -1715.9189679371
Atomization enthalpy at 298.15 K (kcal/mol): -1725.401883945
Atomization free energy at 298.15 K (kcal/mol): -1590.1711844091