Molecule SMILES: N1C=CC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.81987, 2.02164, 1.32199
Dipole moment mu (Debye): 4.0274
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1337
Electronic spatial extent r2 (Bohr^2): 822.0205
Zero-point vibrational energy (Hartree): 0.073112
Internal energy at 0 K (Hartree): -393.601837
Internal energy at 298.15 K (Hartree): -393.595327
Enthalpy at 298.15 K (Hartree): -393.594383
Free energy at 298.15 K (Hartree): -393.632626
Heat capacity at 298.15 K (cal/mol K): 23.759
Atomization energy at 0 K (kcal/mol): -1190.866499912
Atomization energy at 298.15 K (kcal/mol): -1196.558006542
Atomization enthalpy at 298.15 K (kcal/mol): -1202.483574029
Atomization free energy at 298.15 K (kcal/mol): -1115.933140186