Molecule SMILES: CC(COC(N)=O)C#C
Rotational constants A, B, C (GHz): 3.91198, 0.76306, 0.67426
Dipole moment mu (Debye): 2.6874
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1635.2125
Zero-point vibrational energy (Hartree): 0.145067
Internal energy at 0 K (Hartree): -439.100714
Internal energy at 298.15 K (Hartree): -439.090351
Enthalpy at 298.15 K (Hartree): -439.089407
Free energy at 298.15 K (Hartree): -439.137514
Heat capacity at 298.15 K (cal/mol K): 36.672
Atomization energy at 0 K (kcal/mol): -1759.915506454
Atomization energy at 298.15 K (kcal/mol): -1769.410345133
Atomization enthalpy at 298.15 K (kcal/mol): -1779.486257146
Atomization free energy at 298.15 K (kcal/mol): -1639.874289772