Molecule SMILES: c1c(non1)NC=N
Rotational constants A, B, C (GHz): 5.96304, 1.48615, 1.18965
Dipole moment mu (Debye): 4.9053
Isotropic polarizability alpha (Bohr^3): 59.2
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 914.1899
Zero-point vibrational energy (Hartree): 0.085554
Internal energy at 0 K (Hartree): -410.799378
Internal energy at 298.15 K (Hartree): -410.792859
Enthalpy at 298.15 K (Hartree): -410.791915
Free energy at 298.15 K (Hartree): -410.830552
Heat capacity at 298.15 K (cal/mol K): 23.431
Atomization energy at 0 K (kcal/mol): -1165.878464023
Atomization energy at 298.15 K (kcal/mol): -1172.452248307
Atomization enthalpy at 298.15 K (kcal/mol): -1178.970811799
Atomization free energy at 298.15 K (kcal/mol): -1084.193107457