Molecule SMILES: CN(C=O)C(CO)C#C
Rotational constants A, B, C (GHz): 1.9753, 1.26101, 1.09071
Dipole moment mu (Debye): 3.4582
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1235.2275
Zero-point vibrational energy (Hartree): 0.14458
Internal energy at 0 K (Hartree): -439.05807
Internal energy at 298.15 K (Hartree): -439.047673
Enthalpy at 298.15 K (Hartree): -439.046729
Free energy at 298.15 K (Hartree): -439.094077
Heat capacity at 298.15 K (cal/mol K): 36.243
Atomization energy at 0 K (kcal/mol): -1733.156012658
Atomization energy at 298.15 K (kcal/mol): -1742.629516031
Atomization enthalpy at 298.15 K (kcal/mol): -1752.705428044
Atomization free energy at 298.15 K (kcal/mol): -1612.617181339