Molecule SMILES: CC1C(C=O)C1C#C
Rotational constants A, B, C (GHz): 2.61032, 1.6525, 1.29074
Dipole moment mu (Debye): 3.0678
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 997.4276
Zero-point vibrational energy (Hartree): 0.127962
Internal energy at 0 K (Hartree): -346.56997
Internal energy at 298.15 K (Hartree): -346.561478
Enthalpy at 298.15 K (Hartree): -346.560534
Free energy at 298.15 K (Hartree): -346.602956
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1616.339564727
Atomization energy at 298.15 K (kcal/mol): -1625.2319947661
Atomization enthalpy at 298.15 K (kcal/mol): -1634.122542278
Atomization free energy at 298.15 K (kcal/mol): -1510.2817586011