Molecule SMILES: CN=C1C=CNN=N1
Rotational constants A, B, C (GHz): 5.18944, 1.63787, 1.25454
Dipole moment mu (Debye): 4.3693
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 922.603
Zero-point vibrational energy (Hartree): 0.107928
Internal energy at 0 K (Hartree): -374.868767
Internal energy at 298.15 K (Hartree): -374.86144
Enthalpy at 298.15 K (Hartree): -374.860495
Free energy at 298.15 K (Hartree): -374.901033
Heat capacity at 298.15 K (cal/mol K): 26.118
Atomization energy at 0 K (kcal/mol): -1345.753918873
Atomization energy at 298.15 K (kcal/mol): -1353.5984088821
Atomization enthalpy at 298.15 K (kcal/mol): -1361.302336875
Atomization free energy at 298.15 K (kcal/mol): -1251.638864035