Molecule SMILES: CCC1OC1C#CC
Rotational constants A, B, C (GHz): 3.81591, 1.02094, 0.87271
Dipole moment mu (Debye): 2.0192
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1376.0343
Zero-point vibrational energy (Hartree): 0.151158
Internal energy at 0 K (Hartree): -347.766353
Internal energy at 298.15 K (Hartree): -347.756844
Enthalpy at 298.15 K (Hartree): -347.7559
Free energy at 298.15 K (Hartree): -347.802403
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -1739.22904476
Atomization energy at 298.15 K (kcal/mol): -1749.260403634
Atomization enthalpy at 298.15 K (kcal/mol): -1759.336943156
Atomization free energy at 298.15 K (kcal/mol): -1621.7229644381