Molecule SMILES: c1nc([nH]n1)NC=N
Rotational constants A, B, C (GHz): 5.88971, 1.5924, 1.25349
Dipole moment mu (Debye): 4.4329
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 890.9443
Zero-point vibrational energy (Hartree): 0.099751
Internal energy at 0 K (Hartree): -390.99644
Internal energy at 298.15 K (Hartree): -390.989999
Enthalpy at 298.15 K (Hartree): -390.989055
Free energy at 298.15 K (Hartree): -391.027202
Heat capacity at 298.15 K (cal/mol K): 23.724
Atomization energy at 0 K (kcal/mol): -1277.265704086
Atomization energy at 298.15 K (kcal/mol): -1284.776986816
Atomization enthalpy at 298.15 K (kcal/mol): -1291.888546313
Atomization free energy at 298.15 K (kcal/mol): -1188.584249679