Molecule SMILES: C1C=CNC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.39425, 1.72742, 1.06086
Dipole moment mu (Debye): 3.7965
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1065.0273
Zero-point vibrational energy (Hartree): 0.11549
Internal energy at 0 K (Hartree): -454.029146
Internal energy at 298.15 K (Hartree): -454.021668
Enthalpy at 298.15 K (Hartree): -454.020724
Free energy at 298.15 K (Hartree): -454.061416
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1566.7443909121
Atomization energy at 298.15 K (kcal/mol): -1575.383307315
Atomization enthalpy at 298.15 K (kcal/mol): -1583.680231313
Atomization free energy at 298.15 K (kcal/mol): -1463.6088941991