Molecule SMILES: c1coc2c1C=CCC2
Rotational constants A, B, C (GHz): 3.58396, 1.56997, 1.12008
Dipole moment mu (Debye): 0.4273
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1051.5261
Zero-point vibrational energy (Hartree): 0.139288
Internal energy at 0 K (Hartree): -384.739715
Internal energy at 298.15 K (Hartree): -384.73293
Enthalpy at 298.15 K (Hartree): -384.731985
Free energy at 298.15 K (Hartree): -384.770767
Heat capacity at 298.15 K (cal/mol K): 27.422
Atomization energy at 0 K (kcal/mol): -1819.0080289841
Atomization energy at 298.15 K (kcal/mol): -1829.8607971391
Atomization enthalpy at 298.15 K (kcal/mol): -1839.343085638
Atomization free energy at 298.15 K (kcal/mol): -1702.6095020471