Molecule SMILES: CN=C1NC(=N)C2NC12
Rotational constants A, B, C (GHz): 2.99224, 1.38683, 1.01248
Dipole moment mu (Debye): 1.0688
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1166.8415
Zero-point vibrational energy (Hartree): 0.137716
Internal energy at 0 K (Hartree): -414.181337
Internal energy at 298.15 K (Hartree): -414.173207
Enthalpy at 298.15 K (Hartree): -414.172263
Free energy at 298.15 K (Hartree): -414.214325
Heat capacity at 298.15 K (cal/mol K): 30.548
Atomization energy at 0 K (kcal/mol): -1637.703736141
Atomization energy at 298.15 K (kcal/mol): -1647.710622164
Atomization enthalpy at 298.15 K (kcal/mol): -1657.193538172
Atomization free energy at 298.15 K (kcal/mol): -1521.543662624