Molecule SMILES: c1c(cncn1)NC=N
Rotational constants A, B, C (GHz): 4.40862, 1.1471, 0.91026
Dipole moment mu (Debye): 4.6937
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1202.0775
Zero-point vibrational energy (Hartree): 0.116336
Internal energy at 0 K (Hartree): -413.039335
Internal energy at 298.15 K (Hartree): -413.031999
Enthalpy at 298.15 K (Hartree): -413.031055
Free energy at 298.15 K (Hartree): -413.071627
Heat capacity at 298.15 K (cal/mol K): 27.291
Atomization energy at 0 K (kcal/mol): -1548.938823037
Atomization energy at 298.15 K (kcal/mol): -1557.666845718
Atomization enthalpy at 298.15 K (kcal/mol): -1565.963769716
Atomization free energy at 298.15 K (kcal/mol): -1445.712965028