Molecule SMILES: OC1CC1(O)C#CC#N
Rotational constants A, B, C (GHz): 4.70794, 0.70006, 0.67725
Dipole moment mu (Debye): 4.6875
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1594.8163
Zero-point vibrational energy (Hartree): 0.0988
Internal energy at 0 K (Hartree): -436.643217
Internal energy at 298.15 K (Hartree): -436.634311
Enthalpy at 298.15 K (Hartree): -436.633367
Free energy at 298.15 K (Hartree): -436.67719
Heat capacity at 298.15 K (cal/mol K): 32.29
Atomization energy at 0 K (kcal/mol): -1473.5172613091
Atomization energy at 298.15 K (kcal/mol): -1480.372169625
Atomization enthalpy at 298.15 K (kcal/mol): -1488.076097618
Atomization free energy at 298.15 K (kcal/mol): -1378.444000228