Molecule SMILES: OC1CC(=O)NC1C#C
Rotational constants A, B, C (GHz): 2.51971, 1.40049, 1.07392
Dipole moment mu (Debye): 3.0903
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1118.9756
Zero-point vibrational energy (Hartree): 0.124043
Internal energy at 0 K (Hartree): -437.89098
Internal energy at 298.15 K (Hartree): -437.882551
Enthalpy at 298.15 K (Hartree): -437.881607
Free energy at 298.15 K (Hartree): -437.924128
Heat capacity at 298.15 K (cal/mol K): 31.935
Atomization energy at 0 K (kcal/mol): -1628.6481537621
Atomization energy at 298.15 K (kcal/mol): -1637.579489359
Atomization enthalpy at 298.15 K (kcal/mol): -1646.469409362
Atomization free energy at 298.15 K (kcal/mol): -1519.6862359841