Molecule SMILES: CC12CC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.7344, 2.37827, 1.94714
Dipole moment mu (Debye): 1.4335
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 806.9722
Zero-point vibrational energy (Hartree): 0.154543
Internal energy at 0 K (Hartree): -347.777414
Internal energy at 298.15 K (Hartree): -347.770366
Enthalpy at 298.15 K (Hartree): -347.769422
Free energy at 298.15 K (Hartree): -347.808013
Heat capacity at 298.15 K (cal/mol K): 28.901
Atomization energy at 0 K (kcal/mol): -1746.1699218091
Atomization energy at 298.15 K (kcal/mol): -1757.7455803321
Atomization enthalpy at 298.15 K (kcal/mol): -1767.822119854
Atomization free energy at 298.15 K (kcal/mol): -1625.2432899281