Molecule SMILES: c1c(onn1)NC=N
Rotational constants A, B, C (GHz): 6.21336, 1.48077, 1.19579
Dipole moment mu (Debye): 6.3944
Isotropic polarizability alpha (Bohr^3): 62.34
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 915.238
Zero-point vibrational energy (Hartree): 0.084302
Internal energy at 0 K (Hartree): -410.810537
Internal energy at 298.15 K (Hartree): -410.803618
Enthalpy at 298.15 K (Hartree): -410.802673
Free energy at 298.15 K (Hartree): -410.842366
Heat capacity at 298.15 K (cal/mol K): 24.425
Atomization energy at 0 K (kcal/mol): -1172.880836954
Atomization energy at 298.15 K (kcal/mol): -1179.203617638
Atomization enthalpy at 298.15 K (kcal/mol): -1185.721553621
Atomization free energy at 298.15 K (kcal/mol): -1091.606498783