Molecule SMILES: OC(C=O)C#CC1CC1
Rotational constants A, B, C (GHz): 4.71213, 0.63148, 0.59364
Dipole moment mu (Debye): 2.9886
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1852.7244
Zero-point vibrational energy (Hartree): 0.133542
Internal energy at 0 K (Hartree): -421.78588
Internal energy at 298.15 K (Hartree): -421.776372
Enthalpy at 298.15 K (Hartree): -421.775428
Free energy at 298.15 K (Hartree): -421.822231
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1711.3011292061
Atomization energy at 298.15 K (kcal/mol): -1720.444562845
Atomization enthalpy at 298.15 K (kcal/mol): -1729.927478853
Atomization free energy at 298.15 K (kcal/mol): -1597.971748788