Molecule SMILES: CC(O)C(=O)NCC#C
Rotational constants A, B, C (GHz): 3.5353, 0.8131, 0.70719
Dipole moment mu (Debye): 3.7605
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1579.2906
Zero-point vibrational energy (Hartree): 0.144744
Internal energy at 0 K (Hartree): -439.081732
Internal energy at 298.15 K (Hartree): -439.071407
Enthalpy at 298.15 K (Hartree): -439.070463
Free energy at 298.15 K (Hartree): -439.118669
Heat capacity at 298.15 K (cal/mol K): 36.533
Atomization energy at 0 K (kcal/mol): -1748.004130616
Atomization energy at 298.15 K (kcal/mol): -1757.522814637
Atomization enthalpy at 298.15 K (kcal/mol): -1767.59872665
Atomization free energy at 298.15 K (kcal/mol): -1628.048882667