Molecule SMILES: CC1NC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.53904, 1.51373, 1.25716
Dipole moment mu (Debye): 2.5952
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 990.5885
Zero-point vibrational energy (Hartree): 0.116601
Internal energy at 0 K (Hartree): -362.618756
Internal energy at 298.15 K (Hartree): -362.610589
Enthalpy at 298.15 K (Hartree): -362.609645
Free energy at 298.15 K (Hartree): -362.651567
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1498.349047457
Atomization energy at 298.15 K (kcal/mol): -1506.556237668
Atomization enthalpy at 298.15 K (kcal/mol): -1514.853789175
Atomization free energy at 298.15 K (kcal/mol): -1398.558801223