Molecule SMILES: CC1=CCC2C(O)C12
Rotational constants A, B, C (GHz): 3.03878, 2.01312, 1.67223
Dipole moment mu (Debye): 1.6719
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 871.1723
Zero-point vibrational energy (Hartree): 0.154403
Internal energy at 0 K (Hartree): -347.803937
Internal energy at 298.15 K (Hartree): -347.796487
Enthalpy at 298.15 K (Hartree): -347.795543
Free energy at 298.15 K (Hartree): -347.835195
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1762.8133430161
Atomization energy at 298.15 K (kcal/mol): -1774.1367429211
Atomization enthalpy at 298.15 K (kcal/mol): -1784.213282443
Atomization free energy at 298.15 K (kcal/mol): -1642.3002395661