Molecule SMILES: CC(C1CO1)C(=O)C#C
Rotational constants A, B, C (GHz): 3.1987, 1.00082, 0.88147
Dipole moment mu (Debye): 2.3463
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1333.3298
Zero-point vibrational energy (Hartree): 0.132361
Internal energy at 0 K (Hartree): -421.779638
Internal energy at 298.15 K (Hartree): -421.770005
Enthalpy at 298.15 K (Hartree): -421.769061
Free energy at 298.15 K (Hartree): -421.815259
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -1707.384218028
Atomization energy at 298.15 K (kcal/mol): -1716.4492130421
Atomization enthalpy at 298.15 K (kcal/mol): -1725.9321290501
Atomization free energy at 298.15 K (kcal/mol): -1593.5967560401