Molecule SMILES: OC(CCNC=O)C#C
Rotational constants A, B, C (GHz): 3.32668, 0.72143, 0.6339
Dipole moment mu (Debye): 3.8288
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1715.3546
Zero-point vibrational energy (Hartree): 0.145059
Internal energy at 0 K (Hartree): -439.069005
Internal energy at 298.15 K (Hartree): -439.05859
Enthalpy at 298.15 K (Hartree): -439.057645
Free energy at 298.15 K (Hartree): -439.105941
Heat capacity at 298.15 K (cal/mol K): 36.266
Atomization energy at 0 K (kcal/mol): -1740.017823573
Atomization energy at 298.15 K (kcal/mol): -1749.480031784
Atomization enthalpy at 298.15 K (kcal/mol): -1759.555316288
Atomization free energy at 298.15 K (kcal/mol): -1620.061948115