Molecule SMILES: N=C1OC=C(O1)C=O
Rotational constants A, B, C (GHz): 5.56445, 1.5007, 1.18194
Dipole moment mu (Debye): 5.0459
Isotropic polarizability alpha (Bohr^3): 58.58
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 910.081
Zero-point vibrational energy (Hartree): 0.071856
Internal energy at 0 K (Hartree): -434.556912
Internal energy at 298.15 K (Hartree): -434.550483
Enthalpy at 298.15 K (Hartree): -434.549539
Free energy at 298.15 K (Hartree): -434.58788
Heat capacity at 298.15 K (cal/mol K): 23.001
Atomization energy at 0 K (kcal/mol): -1186.874915163
Atomization energy at 298.15 K (kcal/mol): -1192.617250022
Atomization enthalpy at 298.15 K (kcal/mol): -1198.542817509
Atomization free energy at 298.15 K (kcal/mol): -1112.158046042