Molecule SMILES: COC(C)CC(=O)C#C
Rotational constants A, B, C (GHz): 2.60941, 0.96516, 0.87891
Dipole moment mu (Debye): 2.1642
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1422.3405
Zero-point vibrational energy (Hartree): 0.154707
Internal energy at 0 K (Hartree): -422.996225
Internal energy at 298.15 K (Hartree): -422.985636
Enthalpy at 298.15 K (Hartree): -422.984691
Free energy at 298.15 K (Hartree): -423.032971
Heat capacity at 298.15 K (cal/mol K): 37.137
Atomization energy at 0 K (kcal/mol): -1842.9518898971
Atomization energy at 298.15 K (kcal/mol): -1853.1940917951
Atomization enthalpy at 298.15 K (kcal/mol): -1863.862372304
Atomization free energy at 298.15 K (kcal/mol): -1716.4994137621