Molecule SMILES: C(c1c(non1)N)N
Rotational constants A, B, C (GHz): 3.53787, 1.91357, 1.31326
Dipole moment mu (Debye): 5.1637
Isotropic polarizability alpha (Bohr^3): 59.81
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 885.8372
Zero-point vibrational energy (Hartree): 0.109339
Internal energy at 0 K (Hartree): -411.996617
Internal energy at 298.15 K (Hartree): -411.98946
Enthalpy at 298.15 K (Hartree): -411.988516
Free energy at 298.15 K (Hartree): -412.027953
Heat capacity at 298.15 K (cal/mol K): 26.778
Atomization energy at 0 K (kcal/mol): -1289.30509176
Atomization energy at 298.15 K (kcal/mol): -1297.25563079
Atomization enthalpy at 298.15 K (kcal/mol): -1304.960186292
Atomization free energy at 298.15 K (kcal/mol): -1194.35042988