Molecule SMILES: NC1=NON=CC1=N
Rotational constants A, B, C (GHz): 3.5024, 2.37669, 1.41662
Dipole moment mu (Debye): 2.7822
Isotropic polarizability alpha (Bohr^3): 63.16
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 790.4185
Zero-point vibrational energy (Hartree): 0.084604
Internal energy at 0 K (Hartree): -410.776246
Internal energy at 298.15 K (Hartree): -410.769636
Enthalpy at 298.15 K (Hartree): -410.768692
Free energy at 298.15 K (Hartree): -410.806851
Heat capacity at 298.15 K (cal/mol K): 25.062
Atomization energy at 0 K (kcal/mol): -1151.362925835
Atomization energy at 298.15 K (kcal/mol): -1157.8796068
Atomization enthalpy at 298.15 K (kcal/mol): -1164.398170292
Atomization free energy at 298.15 K (kcal/mol): -1069.320516648