Molecule SMILES: OC1C=CCC11COC1
Rotational constants A, B, C (GHz): 2.70661, 1.49198, 1.2037
Dipole moment mu (Debye): 3.1288
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1079.7411
Zero-point vibrational energy (Hartree): 0.160151
Internal energy at 0 K (Hartree): -423.006356
Internal energy at 298.15 K (Hartree): -422.998241
Enthalpy at 298.15 K (Hartree): -422.997297
Free energy at 298.15 K (Hartree): -423.03942
Heat capacity at 298.15 K (cal/mol K): 31.085
Atomization energy at 0 K (kcal/mol): -1849.3091835761
Atomization energy at 298.15 K (kcal/mol): -1861.10384274
Atomization enthalpy at 298.15 K (kcal/mol): -1871.772750758
Atomization free energy at 298.15 K (kcal/mol): -1720.546219303