Molecule SMILES: CNC(=N)c1c[nH]nn1
Rotational constants A, B, C (GHz): 4.4276, 1.0548, 0.85639
Dipole moment mu (Debye): 3.3211
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1295.7018
Zero-point vibrational energy (Hartree): 0.126161
Internal energy at 0 K (Hartree): -430.254655
Internal energy at 298.15 K (Hartree): -430.245949
Enthalpy at 298.15 K (Hartree): -430.245005
Free energy at 298.15 K (Hartree): -430.289769
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1535.107269659
Atomization energy at 298.15 K (kcal/mol): -1543.863530245
Atomization enthalpy at 298.15 K (kcal/mol): -1552.753450248
Atomization free energy at 298.15 K (kcal/mol): -1426.658654243