Molecule SMILES: O=CC1C=CCC11CO1
Rotational constants A, B, C (GHz): 2.24281, 1.65941, 1.09812
Dipole moment mu (Debye): 3.0437
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1099.3467
Zero-point vibrational energy (Hartree): 0.134919
Internal energy at 0 K (Hartree): -421.821132
Internal energy at 298.15 K (Hartree): -421.813043
Enthalpy at 298.15 K (Hartree): -421.812098
Free energy at 298.15 K (Hartree): -421.854744
Heat capacity at 298.15 K (cal/mol K): 29.921
Atomization energy at 0 K (kcal/mol): -1733.422076474
Atomization energy at 298.15 K (kcal/mol): -1743.455945384
Atomization enthalpy at 298.15 K (kcal/mol): -1752.938233883
Atomization free energy at 298.15 K (kcal/mol): -1618.3739489051