Molecule SMILES: c1c(onn1)C(=N)N
Rotational constants A, B, C (GHz): 5.27356, 1.64748, 1.25608
Dipole moment mu (Debye): 4.1162
Isotropic polarizability alpha (Bohr^3): 59.86
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 874.6662
Zero-point vibrational energy (Hartree): 0.084368
Internal energy at 0 K (Hartree): -410.823334
Internal energy at 298.15 K (Hartree): -410.816428
Enthalpy at 298.15 K (Hartree): -410.815484
Free energy at 298.15 K (Hartree): -410.854701
Heat capacity at 298.15 K (cal/mol K): 25.154
Atomization energy at 0 K (kcal/mol): -1180.911069627
Atomization energy at 298.15 K (kcal/mol): -1187.242007928
Atomization enthalpy at 298.15 K (kcal/mol): -1193.76057142
Atomization free energy at 298.15 K (kcal/mol): -1099.346822298