Molecule SMILES: CC1OC1C#CC(N)=O
Rotational constants A, B, C (GHz): 3.8775, 0.68411, 0.66768
Dipole moment mu (Debye): 2.6741
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1701.4469
Zero-point vibrational energy (Hartree): 0.121878
Internal energy at 0 K (Hartree): -437.867745
Internal energy at 298.15 K (Hartree): -437.857924
Enthalpy at 298.15 K (Hartree): -437.85698
Free energy at 298.15 K (Hartree): -437.904266
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -1614.0679821471
Atomization energy at 298.15 K (kcal/mol): -1622.1258252161
Atomization enthalpy at 298.15 K (kcal/mol): -1631.015745219
Atomization free energy at 298.15 K (kcal/mol): -1507.2226522261