Molecule SMILES: OC1C2C=CC3C2C13O
Rotational constants A, B, C (GHz): 2.50654, 1.94832, 1.4959
Dipole moment mu (Debye): 1.5777
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 919.0
Zero-point vibrational energy (Hartree): 0.136723
Internal energy at 0 K (Hartree): -421.790617
Internal energy at 298.15 K (Hartree): -421.783338
Enthalpy at 298.15 K (Hartree): -421.782393
Free energy at 298.15 K (Hartree): -421.821769
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1714.2736393391
Atomization energy at 298.15 K (kcal/mol): -1724.8157905391
Atomization enthalpy at 298.15 K (kcal/mol): -1734.298079038
Atomization free energy at 298.15 K (kcal/mol): -1597.6818396301