Molecule SMILES: NC(=O)OC(CO)C#C
Rotational constants A, B, C (GHz): 2.39083, 1.08438, 0.92784
Dipole moment mu (Debye): 2.726
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1306.0854
Zero-point vibrational energy (Hartree): 0.121635
Internal energy at 0 K (Hartree): -475.02045
Internal energy at 298.15 K (Hartree): -475.010531
Enthalpy at 298.15 K (Hartree): -475.009587
Free energy at 298.15 K (Hartree): -475.056501
Heat capacity at 298.15 K (cal/mol K): 35.103
Atomization energy at 0 K (kcal/mol): -1573.215891229
Atomization energy at 298.15 K (kcal/mol): -1581.211610907
Atomization enthalpy at 298.15 K (kcal/mol): -1590.10153091
Atomization free energy at 298.15 K (kcal/mol): -1465.819608406