Molecule SMILES: CC1(O)CC1(C=O)C#C
Rotational constants A, B, C (GHz): 1.9938, 1.70235, 1.08944
Dipole moment mu (Debye): 2.0358
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1128.165
Zero-point vibrational energy (Hartree): 0.131348
Internal energy at 0 K (Hartree): -421.792311
Internal energy at 298.15 K (Hartree): -421.782644
Enthalpy at 298.15 K (Hartree): -421.7817
Free energy at 298.15 K (Hartree): -421.826125
Heat capacity at 298.15 K (cal/mol K): 36.051
Atomization energy at 0 K (kcal/mol): -1715.3366395851
Atomization energy at 298.15 K (kcal/mol): -1724.380299293
Atomization enthalpy at 298.15 K (kcal/mol): -1733.863215301
Atomization free energy at 298.15 K (kcal/mol): -1600.415268834