Molecule SMILES: OC1C=CC2=C1OC=N2
Rotational constants A, B, C (GHz): 3.32986, 1.63864, 1.14751
Dipole moment mu (Debye): 0.6331
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 987.4467
Zero-point vibrational energy (Hartree): 0.103081
Internal energy at 0 K (Hartree): -436.696055
Internal energy at 298.15 K (Hartree): -436.68931
Enthalpy at 298.15 K (Hartree): -436.688365
Free energy at 298.15 K (Hartree): -436.727305
Heat capacity at 298.15 K (cal/mol K): 26.023
Atomization energy at 0 K (kcal/mol): -1506.6735818511
Atomization energy at 298.15 K (kcal/mol): -1514.884537116
Atomization enthalpy at 298.15 K (kcal/mol): -1522.5878376
Atomization free energy at 298.15 K (kcal/mol): -1409.8916137631