Molecule SMILES: CN=C1NN=NC(C)=N1
Rotational constants A, B, C (GHz): 3.90143, 1.20314, 0.93022
Dipole moment mu (Debye): 1.651
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0842
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1236.2324
Zero-point vibrational energy (Hartree): 0.123812
Internal energy at 0 K (Hartree): -430.223964
Internal energy at 298.15 K (Hartree): -430.215368
Enthalpy at 298.15 K (Hartree): -430.214424
Free energy at 298.15 K (Hartree): -430.25756
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1515.84839094
Atomization energy at 298.15 K (kcal/mol): -1524.673677516
Atomization enthalpy at 298.15 K (kcal/mol): -1533.563597519
Atomization free energy at 298.15 K (kcal/mol): -1406.447216862