Molecule SMILES: CC12CC1(O)C=CC2=O
Rotational constants A, B, C (GHz): 2.55049, 1.74229, 1.2552
Dipole moment mu (Debye): 3.9527
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1013.393
Zero-point vibrational energy (Hartree): 0.13482
Internal energy at 0 K (Hartree): -421.842843
Internal energy at 298.15 K (Hartree): -421.834439
Enthalpy at 298.15 K (Hartree): -421.833494
Free energy at 298.15 K (Hartree): -421.87542
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1747.0459243731
Atomization energy at 298.15 K (kcal/mol): -1756.882127948
Atomization enthalpy at 298.15 K (kcal/mol): -1766.364416447
Atomization free energy at 298.15 K (kcal/mol): -1631.348324989