Molecule SMILES: N=C1ON=C(O1)C=O
Rotational constants A, B, C (GHz): 7.44217, 1.37783, 1.16259
Dipole moment mu (Debye): 1.0488
Isotropic polarizability alpha (Bohr^3): 52.92
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.1104
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 911.3052
Zero-point vibrational energy (Hartree): 0.059374
Internal energy at 0 K (Hartree): -450.576123
Internal energy at 298.15 K (Hartree): -450.569679
Enthalpy at 298.15 K (Hartree): -450.568735
Free energy at 298.15 K (Hartree): -450.607185
Heat capacity at 298.15 K (cal/mol K): 22.355
Atomization energy at 0 K (kcal/mol): -1050.325819218
Atomization energy at 298.15 K (kcal/mol): -1055.169561189
Atomization enthalpy at 298.15 K (kcal/mol): -1060.502132671
Atomization free energy at 298.15 K (kcal/mol): -982.04530991