Molecule SMILES: CC1=CCNC(=O)C1=O
Rotational constants A, B, C (GHz): 2.36498, 1.74692, 1.01725
Dipole moment mu (Debye): 6.3791
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0721
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1120.3377
Zero-point vibrational energy (Hartree): 0.124806
Internal energy at 0 K (Hartree): -437.94958
Internal energy at 298.15 K (Hartree): -437.941253
Enthalpy at 298.15 K (Hartree): -437.940309
Free energy at 298.15 K (Hartree): -437.982888
Heat capacity at 298.15 K (cal/mol K): 30.373
Atomization energy at 0 K (kcal/mol): -1665.4201811621
Atomization energy at 298.15 K (kcal/mol): -1674.4155226771
Atomization enthalpy at 298.15 K (kcal/mol): -1683.3054426801
Atomization free energy at 298.15 K (kcal/mol): -1556.558664824