Molecule SMILES: CC12CC1C(O)C(=O)C2
Rotational constants A, B, C (GHz): 2.91533, 1.41848, 1.11461
Dipole moment mu (Debye): 2.8553
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1128.3986
Zero-point vibrational energy (Hartree): 0.158734
Internal energy at 0 K (Hartree): -423.049176
Internal energy at 298.15 K (Hartree): -423.040722
Enthalpy at 298.15 K (Hartree): -423.039778
Free energy at 298.15 K (Hartree): -423.081917
Heat capacity at 298.15 K (cal/mol K): 32.97
Atomization energy at 0 K (kcal/mol): -1876.1791189561
Atomization energy at 298.15 K (kcal/mol): -1887.7610525691
Atomization enthalpy at 298.15 K (kcal/mol): -1898.4299605871
Atomization free energy at 298.15 K (kcal/mol): -1747.213469276