Molecule SMILES: O=CC1OC1C#CC#N
Rotational constants A, B, C (GHz): 3.27579, 0.7813, 0.65826
Dipole moment mu (Debye): 3.6161
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1557.9978
Zero-point vibrational energy (Hartree): 0.075189
Internal energy at 0 K (Hartree): -435.444314
Internal energy at 298.15 K (Hartree): -435.43594
Enthalpy at 298.15 K (Hartree): -435.434996
Free energy at 298.15 K (Hartree): -435.478606
Heat capacity at 298.15 K (cal/mol K): 28.508
Atomization energy at 0 K (kcal/mol): -1349.0464585961
Atomization energy at 298.15 K (kcal/mol): -1354.4580962121
Atomization enthalpy at 298.15 K (kcal/mol): -1360.976032195
Atomization free energy at 298.15 K (kcal/mol): -1267.5443346581