Molecule SMILES: N=C1OC2=C(O1)C=CO2
Rotational constants A, B, C (GHz): 5.32044, 1.39497, 1.1052
Dipole moment mu (Debye): 2.9117
Isotropic polarizability alpha (Bohr^3): 62.55
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 984.5895
Zero-point vibrational energy (Hartree): 0.078888
Internal energy at 0 K (Hartree): -472.622604
Internal energy at 298.15 K (Hartree): -472.616236
Enthalpy at 298.15 K (Hartree): -472.615292
Free energy at 298.15 K (Hartree): -472.653649
Heat capacity at 298.15 K (cal/mol K): 24.345
Atomization energy at 0 K (kcal/mol): -1324.2491854431
Atomization energy at 298.15 K (kcal/mol): -1330.918978604
Atomization enthalpy at 298.15 K (kcal/mol): -1337.436914587
Atomization free energy at 298.15 K (kcal/mol): -1240.45351611