Molecule SMILES: N1C2C3C4C1C2N=CN34
Rotational constants A, B, C (GHz): 3.33048, 2.25697, 1.82312
Dipole moment mu (Debye): 2.3339
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 775.7006
Zero-point vibrational energy (Hartree): 0.129517
Internal energy at 0 K (Hartree): -396.870655
Internal energy at 298.15 K (Hartree): -396.865305
Enthalpy at 298.15 K (Hartree): -396.864361
Free energy at 298.15 K (Hartree): -396.900012
Heat capacity at 298.15 K (cal/mol K): 23.602
Atomization energy at 0 K (kcal/mol): -1591.694776261
Atomization energy at 298.15 K (kcal/mol): -1602.558212069
Atomization enthalpy at 298.15 K (kcal/mol): -1611.448132072
Atomization free energy at 298.15 K (kcal/mol): -1480.24980537