Molecule SMILES: C1NC1C1=CNC=N1
Rotational constants A, B, C (GHz): 6.1359, 1.41996, 1.24955
Dipole moment mu (Debye): 1.9865
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 951.3631
Zero-point vibrational energy (Hartree): 0.122238
Internal energy at 0 K (Hartree): -358.851278
Internal energy at 298.15 K (Hartree): -358.844632
Enthalpy at 298.15 K (Hartree): -358.843688
Free energy at 298.15 K (Hartree): -358.882568
Heat capacity at 298.15 K (cal/mol K): 24.96
Atomization energy at 0 K (kcal/mol): -1483.383585316
Atomization energy at 298.15 K (kcal/mol): -1492.544589207
Atomization enthalpy at 298.15 K (kcal/mol): -1500.842140714
Atomization free energy at 298.15 K (kcal/mol): -1382.278707727