Molecule SMILES: c1c2c(on1)C=CCC2
Rotational constants A, B, C (GHz): 3.64328, 1.56391, 1.12335
Dipole moment mu (Debye): 3.8327
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1031.7785
Zero-point vibrational energy (Hartree): 0.127624
Internal energy at 0 K (Hartree): -400.765479
Internal energy at 298.15 K (Hartree): -400.758876
Enthalpy at 298.15 K (Hartree): -400.757932
Free energy at 298.15 K (Hartree): -400.796449
Heat capacity at 298.15 K (cal/mol K): 26.238
Atomization energy at 0 K (kcal/mol): -1686.5709995161
Atomization energy at 298.15 K (kcal/mol): -1696.648794056
Atomization enthalpy at 298.15 K (kcal/mol): -1705.538714059
Atomization free energy at 298.15 K (kcal/mol): -1576.498390808