Molecule SMILES: CC12CC(O1)C(C=O)=C2
Rotational constants A, B, C (GHz): 4.34563, 1.12612, 1.03238
Dipole moment mu (Debye): 3.8139
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1177.0847
Zero-point vibrational energy (Hartree): 0.134948
Internal energy at 0 K (Hartree): -421.799351
Internal energy at 298.15 K (Hartree): -421.791455
Enthalpy at 298.15 K (Hartree): -421.790511
Free energy at 298.15 K (Hartree): -421.831791
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1719.7543029451
Atomization energy at 298.15 K (kcal/mol): -1729.909281092
Atomization enthalpy at 298.15 K (kcal/mol): -1739.3921971
Atomization free energy at 298.15 K (kcal/mol): -1603.970734828