Molecule SMILES: NC1=CC(=N)OC=N1
Rotational constants A, B, C (GHz): 4.2302, 1.89821, 1.31097
Dipole moment mu (Debye): 3.1504
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 860.3662
Zero-point vibrational energy (Hartree): 0.097713
Internal energy at 0 K (Hartree): -394.823764
Internal energy at 298.15 K (Hartree): -394.817104
Enthalpy at 298.15 K (Hartree): -394.81616
Free energy at 298.15 K (Hartree): -394.854418
Heat capacity at 298.15 K (cal/mol K): 25.564
Atomization energy at 0 K (kcal/mol): -1329.785069841
Atomization energy at 298.15 K (kcal/mol): -1337.159555609
Atomization enthalpy at 298.15 K (kcal/mol): -1344.271115106
Atomization free energy at 298.15 K (kcal/mol): -1241.396034628