Molecule SMILES: c1c(non1)C(=N)N
Rotational constants A, B, C (GHz): 5.22802, 1.61145, 1.23362
Dipole moment mu (Debye): 0.9433
Isotropic polarizability alpha (Bohr^3): 57.9
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 885.6332
Zero-point vibrational energy (Hartree): 0.08507
Internal energy at 0 K (Hartree): -410.804788
Internal energy at 298.15 K (Hartree): -410.798016
Enthalpy at 298.15 K (Hartree): -410.797072
Free energy at 298.15 K (Hartree): -410.836353
Heat capacity at 298.15 K (cal/mol K): 24.586
Atomization energy at 0 K (kcal/mol): -1169.273287713
Atomization energy at 298.15 K (kcal/mol): -1175.68831222
Atomization enthalpy at 298.15 K (kcal/mol): -1182.206875712
Atomization free energy at 298.15 K (kcal/mol): -1087.833287166