Molecule SMILES: N=C1ON=CN1C=O
Rotational constants A, B, C (GHz): 3.81539, 2.02844, 1.32435
Dipole moment mu (Debye): 0.1694
Isotropic polarizability alpha (Bohr^3): 55.38
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 818.9493
Zero-point vibrational energy (Hartree): 0.072696
Internal energy at 0 K (Hartree): -430.724394
Internal energy at 298.15 K (Hartree): -430.718006
Enthalpy at 298.15 K (Hartree): -430.717062
Free energy at 298.15 K (Hartree): -430.755229
Heat capacity at 298.15 K (cal/mol K): 22.754
Atomization energy at 0 K (kcal/mol): -1131.096267662
Atomization energy at 298.15 K (kcal/mol): -1136.863702881
Atomization enthalpy at 298.15 K (kcal/mol): -1142.789270368
Atomization free energy at 298.15 K (kcal/mol): -1055.935749678