Molecule SMILES: CN1N=NC(C)=NC1=N
Rotational constants A, B, C (GHz): 3.32927, 1.45951, 1.02758
Dipole moment mu (Debye): 0.4151
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1131.148
Zero-point vibrational energy (Hartree): 0.124571
Internal energy at 0 K (Hartree): -430.238988
Internal energy at 298.15 K (Hartree): -430.230654
Enthalpy at 298.15 K (Hartree): -430.229709
Free energy at 298.15 K (Hartree): -430.272111
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1525.276086156
Atomization energy at 298.15 K (kcal/mol): -1534.26578009
Atomization enthalpy at 298.15 K (kcal/mol): -1543.155072584
Atomization free energy at 298.15 K (kcal/mol): -1415.578100321