Molecule SMILES: C1=C2C3C4C3C2N2C1C42
Rotational constants A, B, C (GHz): 3.37248, 2.46411, 2.15589
Dipole moment mu (Debye): 1.9145
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 721.6077
Zero-point vibrational energy (Hartree): 0.127427
Internal energy at 0 K (Hartree): -363.503502
Internal energy at 298.15 K (Hartree): -363.498308
Enthalpy at 298.15 K (Hartree): -363.497363
Free energy at 298.15 K (Hartree): -363.532525
Heat capacity at 298.15 K (cal/mol K): 23.757
Atomization energy at 0 K (kcal/mol): -1658.8539269861
Atomization energy at 298.15 K (kcal/mol): -1669.8165092161
Atomization enthalpy at 298.15 K (kcal/mol): -1678.70580171
Atomization free energy at 298.15 K (kcal/mol): -1547.8155819271