Molecule SMILES: NC(=O)C(CO)C#C
Rotational constants A, B, C (GHz): 2.62172, 1.87341, 1.13442
Dipole moment mu (Debye): 4.4967
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 996.7847
Zero-point vibrational energy (Hartree): 0.117534
Internal energy at 0 K (Hartree): -399.798652
Internal energy at 298.15 K (Hartree): -399.790089
Enthalpy at 298.15 K (Hartree): -399.789145
Free energy at 298.15 K (Hartree): -399.831983
Heat capacity at 298.15 K (cal/mol K): 31.275
Atomization energy at 0 K (kcal/mol): -1474.559553758
Atomization energy at 298.15 K (kcal/mol): -1482.517622896
Atomization enthalpy at 298.15 K (kcal/mol): -1490.815174403
Atomization free energy at 298.15 K (kcal/mol): -1374.839588532