Molecule SMILES: CN=C1NC(C)=NC=N1
Rotational constants A, B, C (GHz): 3.84875, 1.17507, 0.91038
Dipole moment mu (Debye): 3.111
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1272.7216
Zero-point vibrational energy (Hartree): 0.137178
Internal energy at 0 K (Hartree): -414.2404
Internal energy at 298.15 K (Hartree): -414.231638
Enthalpy at 298.15 K (Hartree): -414.230693
Free energy at 298.15 K (Hartree): -414.274683
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1674.766300208
Atomization energy at 298.15 K (kcal/mol): -1684.376600543
Atomization enthalpy at 298.15 K (kcal/mol): -1693.858889042
Atomization free energy at 298.15 K (kcal/mol): -1559.418850846