Molecule SMILES: CC1OC(=O)NC1C#C
Rotational constants A, B, C (GHz): 2.44506, 1.48773, 1.10765
Dipole moment mu (Debye): 4.6894
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1107.0997
Zero-point vibrational energy (Hartree): 0.124118
Internal energy at 0 K (Hartree): -437.905321
Internal energy at 298.15 K (Hartree): -437.896932
Enthalpy at 298.15 K (Hartree): -437.895987
Free energy at 298.15 K (Hartree): -437.938476
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1637.6472603311
Atomization energy at 298.15 K (kcal/mol): -1646.603696288
Atomization enthalpy at 298.15 K (kcal/mol): -1655.492988782
Atomization free energy at 298.15 K (kcal/mol): -1528.689735116