Molecule SMILES: C1CC12C=CC(=O)C2=O
Rotational constants A, B, C (GHz): 3.12472, 1.53002, 1.11658
Dipole moment mu (Debye): 5.325
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0908
HOMO-LUMO gap (Hartree): 0.1405
Electronic spatial extent r2 (Bohr^2): 1046.4983
Zero-point vibrational energy (Hartree): 0.112725
Internal energy at 0 K (Hartree): -420.6564
Internal energy at 298.15 K (Hartree): -420.648911
Enthalpy at 298.15 K (Hartree): -420.647966
Free energy at 298.15 K (Hartree): -420.688526
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -1630.3938838001
Atomization energy at 298.15 K (kcal/mol): -1639.027152622
Atomization enthalpy at 298.15 K (kcal/mol): -1647.323449111
Atomization free energy at 298.15 K (kcal/mol): -1527.7842396291