Molecule SMILES: C1NC1C1=NC=NC=N1
Rotational constants A, B, C (GHz): 4.7465, 1.18689, 1.01808
Dipole moment mu (Debye): 1.991
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1130.6722
Zero-point vibrational energy (Hartree): 0.1162
Internal energy at 0 K (Hartree): -413.007109
Internal energy at 298.15 K (Hartree): -413.000117
Enthalpy at 298.15 K (Hartree): -412.999173
Free energy at 298.15 K (Hartree): -413.039171
Heat capacity at 298.15 K (cal/mol K): 25.75
Atomization energy at 0 K (kcal/mol): -1528.716718003
Atomization energy at 298.15 K (kcal/mol): -1537.66060378
Atomization enthalpy at 298.15 K (kcal/mol): -1545.957527778
Atomization free energy at 298.15 K (kcal/mol): -1425.346532924