Molecule SMILES: C1C=C(NC1=O)C=O
Rotational constants A, B, C (GHz): 4.81551, 1.48028, 1.14017
Dipole moment mu (Debye): 3.5942
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 958.2576
Zero-point vibrational energy (Hartree): 0.09561
Internal energy at 0 K (Hartree): -398.660498
Internal energy at 298.15 K (Hartree): -398.653589
Enthalpy at 298.15 K (Hartree): -398.652645
Free energy at 298.15 K (Hartree): -398.691875
Heat capacity at 298.15 K (cal/mol K): 25.231
Atomization energy at 0 K (kcal/mol): -1388.2092952861
Atomization energy at 298.15 K (kcal/mol): -1395.428158822
Atomization enthalpy at 298.15 K (kcal/mol): -1402.539718319
Atomization free energy at 298.15 K (kcal/mol): -1300.6341392461