Molecule SMILES: OCCNC(C=O)C#C
Rotational constants A, B, C (GHz): 2.53852, 0.9131, 0.77452
Dipole moment mu (Debye): 2.1264
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1507.7385
Zero-point vibrational energy (Hartree): 0.144005
Internal energy at 0 K (Hartree): -439.030688
Internal energy at 298.15 K (Hartree): -439.020236
Enthalpy at 298.15 K (Hartree): -439.019292
Free energy at 298.15 K (Hartree): -439.067226
Heat capacity at 298.15 K (cal/mol K): 36.27
Atomization energy at 0 K (kcal/mol): -1715.97356122
Atomization energy at 298.15 K (kcal/mol): -1725.4125515981
Atomization enthalpy at 298.15 K (kcal/mol): -1735.488463611
Atomization free energy at 298.15 K (kcal/mol): -1595.7679371801