Molecule SMILES: OC1=NC=C(OC=N)O1
Rotational constants A, B, C (GHz): 5.14699, 0.9265, 0.81757
Dipole moment mu (Debye): 2.8387
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1311.7537
Zero-point vibrational energy (Hartree): 0.089303
Internal energy at 0 K (Hartree): -489.901493
Internal energy at 298.15 K (Hartree): -489.893727
Enthalpy at 298.15 K (Hartree): -489.892783
Free energy at 298.15 K (Hartree): -489.935462
Heat capacity at 298.15 K (cal/mol K): 27.415
Atomization energy at 0 K (kcal/mol): -1350.3077516861
Atomization energy at 298.15 K (kcal/mol): -1356.9882125
Atomization enthalpy at 298.15 K (kcal/mol): -1364.099144488
Atomization free energy at 298.15 K (kcal/mol): -1261.353330864