Molecule SMILES: C1C(=CNC1=O)C=O
Rotational constants A, B, C (GHz): 5.60167, 1.33864, 1.08765
Dipole moment mu (Debye): 4.321
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 990.3572
Zero-point vibrational energy (Hartree): 0.095968
Internal energy at 0 K (Hartree): -398.66427
Internal energy at 298.15 K (Hartree): -398.657383
Enthalpy at 298.15 K (Hartree): -398.656439
Free energy at 298.15 K (Hartree): -398.695638
Heat capacity at 298.15 K (cal/mol K): 25.048
Atomization energy at 0 K (kcal/mol): -1390.576259234
Atomization energy at 298.15 K (kcal/mol): -1397.808927968
Atomization enthalpy at 298.15 K (kcal/mol): -1404.920487465
Atomization free energy at 298.15 K (kcal/mol): -1302.995455613