Molecule SMILES: CC(C)(C)C(=O)CC#C
Rotational constants A, B, C (GHz): 3.0829, 0.95382, 0.87723
Dipole moment mu (Debye): 2.7896
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1440.3684
Zero-point vibrational energy (Hartree): 0.177513
Internal energy at 0 K (Hartree): -387.082225
Internal energy at 298.15 K (Hartree): -387.071245
Enthalpy at 298.15 K (Hartree): -387.070301
Free energy at 298.15 K (Hartree): -387.118545
Heat capacity at 298.15 K (cal/mol K): 40.179
Atomization energy at 0 K (kcal/mol): -2033.250896746
Atomization energy at 298.15 K (kcal/mol): -2045.025475622
Atomization enthalpy at 298.15 K (kcal/mol): -2056.88037565
Atomization free energy at 298.15 K (kcal/mol): -1893.416163677