Molecule SMILES: CCNC(=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.37795, 1.09182, 0.82078
Dipole moment mu (Debye): 4.2332
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1421.8955
Zero-point vibrational energy (Hartree): 0.145034
Internal energy at 0 K (Hartree): -439.081568
Internal energy at 298.15 K (Hartree): -439.071356
Enthalpy at 298.15 K (Hartree): -439.070412
Free energy at 298.15 K (Hartree): -439.118257
Heat capacity at 298.15 K (cal/mol K): 36.252
Atomization energy at 0 K (kcal/mol): -1747.90121914
Atomization energy at 298.15 K (kcal/mol): -1757.490811678
Atomization enthalpy at 298.15 K (kcal/mol): -1767.566723691
Atomization free energy at 298.15 K (kcal/mol): -1627.790348959