Molecule SMILES: CC(O)(C#C)C(N)=O
Rotational constants A, B, C (GHz): 2.5849, 1.72844, 1.66178
Dipole moment mu (Debye): 3.1656
Isotropic polarizability alpha (Bohr^3): 63.37
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 895.5696
Zero-point vibrational energy (Hartree): 0.11538
Internal energy at 0 K (Hartree): -399.796851
Internal energy at 298.15 K (Hartree): -399.787613
Enthalpy at 298.15 K (Hartree): -399.786669
Free energy at 298.15 K (Hartree): -399.830389
Heat capacity at 298.15 K (cal/mol K): 33.594
Atomization energy at 0 K (kcal/mol): -1473.4294100491
Atomization energy at 298.15 K (kcal/mol): -1480.963910612
Atomization enthalpy at 298.15 K (kcal/mol): -1489.261462119
Atomization free energy at 298.15 K (kcal/mol): -1373.8393391861