Molecule SMILES: C1C(=CNC1=O)NC=O
Rotational constants A, B, C (GHz): 5.36027, 0.92628, 0.79369
Dipole moment mu (Debye): 2.6666
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1333.4274
Zero-point vibrational energy (Hartree): 0.11339
Internal energy at 0 K (Hartree): -454.015592
Internal energy at 298.15 K (Hartree): -454.007477
Enthalpy at 298.15 K (Hartree): -454.006532
Free energy at 298.15 K (Hartree): -454.048747
Heat capacity at 298.15 K (cal/mol K): 29.729
Atomization energy at 0 K (kcal/mol): -1558.239133926
Atomization energy at 298.15 K (kcal/mol): -1566.478327096
Atomization enthalpy at 298.15 K (kcal/mol): -1574.774623585
Atomization free energy at 298.15 K (kcal/mol): -1455.658982678