Molecule SMILES: N=C1ON=NC(=O)C=C1
Rotational constants A, B, C (GHz): 3.42707, 1.46388, 1.13668
Dipole moment mu (Debye): 1.9669
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.1215
HOMO-LUMO gap (Hartree): 0.1517
Electronic spatial extent r2 (Bohr^2): 994.7758
Zero-point vibrational energy (Hartree): 0.075209
Internal energy at 0 K (Hartree): -468.753138
Internal energy at 298.15 K (Hartree): -468.745481
Enthalpy at 298.15 K (Hartree): -468.744537
Free energy at 298.15 K (Hartree): -468.785616
Heat capacity at 298.15 K (cal/mol K): 27.617
Atomization energy at 0 K (kcal/mol): -1245.28533541
Atomization energy at 298.15 K (kcal/mol): -1251.145641961
Atomization enthalpy at 298.15 K (kcal/mol): -1257.663577944
Atomization free energy at 298.15 K (kcal/mol): -1162.028696308