Molecule SMILES: OC1=C(OC=N)ON=N1
Rotational constants A, B, C (GHz): 3.62883, 1.14773, 0.87352
Dipole moment mu (Debye): 0.8327
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1202.8651
Zero-point vibrational energy (Hartree): 0.075601
Internal energy at 0 K (Hartree): -505.894994
Internal energy at 298.15 K (Hartree): -505.886902
Enthalpy at 298.15 K (Hartree): -505.885957
Free energy at 298.15 K (Hartree): -505.929179
Heat capacity at 298.15 K (cal/mol K): 27.799
Atomization energy at 0 K (kcal/mol): -1197.6253993511
Atomization energy at 298.15 K (kcal/mol): -1203.212111978
Atomization enthalpy at 298.15 K (kcal/mol): -1209.729420452
Atomization free energy at 298.15 K (kcal/mol): -1115.1838944401