Molecule SMILES: C#CC1=NCCC(=O)O1
Rotational constants A, B, C (GHz): 3.19112, 1.30886, 0.95876
Dipole moment mu (Debye): 2.0859
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1153.2896
Zero-point vibrational energy (Hartree): 0.100365
Internal energy at 0 K (Hartree): -436.695949
Internal energy at 298.15 K (Hartree): -436.688181
Enthalpy at 298.15 K (Hartree): -436.687237
Free energy at 298.15 K (Hartree): -436.728549
Heat capacity at 298.15 K (cal/mol K): 28.704
Atomization energy at 0 K (kcal/mol): -1506.607065897
Atomization energy at 298.15 K (kcal/mol): -1514.176079455
Atomization enthalpy at 298.15 K (kcal/mol): -1521.880007448
Atomization free energy at 298.15 K (kcal/mol): -1410.672234959