Molecule SMILES: c1(nnon1)C(=N)N
Rotational constants A, B, C (GHz): 5.27601, 1.67201, 1.27045
Dipole moment mu (Debye): 2.1111
Isotropic polarizability alpha (Bohr^3): 54.66
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 852.5959
Zero-point vibrational energy (Hartree): 0.072729
Internal energy at 0 K (Hartree): -426.847783
Internal energy at 298.15 K (Hartree): -426.841125
Enthalpy at 298.15 K (Hartree): -426.840181
Free energy at 298.15 K (Hartree): -426.878966
Heat capacity at 298.15 K (cal/mol K): 23.915
Atomization energy at 0 K (kcal/mol): -1047.648865824
Atomization energy at 298.15 K (kcal/mol): -1053.246246104
Atomization enthalpy at 298.15 K (kcal/mol): -1059.171813591
Atomization free energy at 298.15 K (kcal/mol): -972.346530806