Molecule SMILES: CC1C2OC3C2C1C3=O
Rotational constants A, B, C (GHz): 2.44132, 1.93812, 1.52669
Dipole moment mu (Debye): 3.3871
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 928.3434
Zero-point vibrational energy (Hartree): 0.136251
Internal energy at 0 K (Hartree): -421.789855
Internal energy at 298.15 K (Hartree): -421.782618
Enthalpy at 298.15 K (Hartree): -421.781674
Free energy at 298.15 K (Hartree): -421.821506
Heat capacity at 298.15 K (cal/mol K): 28.299
Atomization energy at 0 K (kcal/mol): -1713.7954774811
Atomization energy at 298.15 K (kcal/mol): -1724.363984059
Atomization enthalpy at 298.15 K (kcal/mol): -1733.846900067
Atomization free energy at 298.15 K (kcal/mol): -1597.516804763