Molecule SMILES: OC1C2C=CC1C=C2
Rotational constants A, B, C (GHz): 3.37648, 2.33914, 2.21279
Dipole moment mu (Debye): 1.4585
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 718.4626
Zero-point vibrational energy (Hartree): 0.133054
Internal energy at 0 K (Hartree): -346.59144
Internal energy at 298.15 K (Hartree): -346.585586
Enthalpy at 298.15 K (Hartree): -346.584642
Free energy at 298.15 K (Hartree): -346.620841
Heat capacity at 298.15 K (cal/mol K): 25.253
Atomization energy at 0 K (kcal/mol): -1629.812182957
Atomization energy at 298.15 K (kcal/mol): -1640.359981738
Atomization enthalpy at 298.15 K (kcal/mol): -1649.25052925
Atomization free energy at 298.15 K (kcal/mol): -1521.504757066