Molecule SMILES: c1[nH]c2c(n1)C=CC2
Rotational constants A, B, C (GHz): 5.1402, 2.15679, 1.5337
Dipole moment mu (Debye): 3.8345
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 773.6059
Zero-point vibrational energy (Hartree): 0.111088
Internal energy at 0 K (Hartree): -341.623467
Internal energy at 298.15 K (Hartree): -341.617731
Enthalpy at 298.15 K (Hartree): -341.616787
Free energy at 298.15 K (Hartree): -341.653046
Heat capacity at 298.15 K (cal/mol K): 22.977
Atomization energy at 0 K (kcal/mol): -1489.3769237751
Atomization energy at 298.15 K (kcal/mol): -1498.2210356211
Atomization enthalpy at 298.15 K (kcal/mol): -1505.925591123
Atomization free energy at 298.15 K (kcal/mol): -1394.1919660921