Molecule SMILES: c1c(nc[nH]1)NC=N
Rotational constants A, B, C (GHz): 5.86768, 1.4763, 1.17953
Dipole moment mu (Debye): 0.8967
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 951.3085
Zero-point vibrational energy (Hartree): 0.110724
Internal energy at 0 K (Hartree): -374.944808
Internal energy at 298.15 K (Hartree): -374.937976
Enthalpy at 298.15 K (Hartree): -374.937032
Free energy at 298.15 K (Hartree): -374.975964
Heat capacity at 298.15 K (cal/mol K): 25.593
Atomization energy at 0 K (kcal/mol): -1393.470330742
Atomization energy at 298.15 K (kcal/mol): -1401.625437706
Atomization enthalpy at 298.15 K (kcal/mol): -1409.329993208
Atomization free energy at 298.15 K (kcal/mol): -1298.658740914