Molecule SMILES: N=C1ON=CC(=O)C=N1
Rotational constants A, B, C (GHz): 3.11846, 1.54862, 1.15265
Dipole moment mu (Debye): 1.0885
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.127
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 984.2981
Zero-point vibrational energy (Hartree): 0.076792
Internal energy at 0 K (Hartree): -468.754242
Internal energy at 298.15 K (Hartree): -468.74704
Enthalpy at 298.15 K (Hartree): -468.746096
Free energy at 298.15 K (Hartree): -468.786601
Heat capacity at 298.15 K (cal/mol K): 26.141
Atomization energy at 0 K (kcal/mol): -1245.978105346
Atomization energy at 298.15 K (kcal/mol): -1252.123928492
Atomization enthalpy at 298.15 K (kcal/mol): -1258.641864475
Atomization free energy at 298.15 K (kcal/mol): -1162.646792673