Molecule SMILES: C1NC2C1N1N=NC=C21
Rotational constants A, B, C (GHz): 4.25658, 1.5429, 1.33005
Dipole moment mu (Debye): 3.9383
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 930.8879
Zero-point vibrational energy (Hartree): 0.116537
Internal energy at 0 K (Hartree): -412.911915
Internal energy at 298.15 K (Hartree): -412.905666
Enthalpy at 298.15 K (Hartree): -412.904722
Free energy at 298.15 K (Hartree): -412.942766
Heat capacity at 298.15 K (cal/mol K): 24.314
Atomization energy at 0 K (kcal/mol): -1468.981626257
Atomization energy at 298.15 K (kcal/mol): -1478.391751221
Atomization enthalpy at 298.15 K (kcal/mol): -1486.688675219
Atomization free energy at 298.15 K (kcal/mol): -1364.851527779