Molecule SMILES: CC#CC(C)CC(C)=O
Rotational constants A, B, C (GHz): 3.51467, 0.67375, 0.60943
Dipole moment mu (Debye): 2.6133
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1905.3742
Zero-point vibrational energy (Hartree): 0.178011
Internal energy at 0 K (Hartree): -387.099598
Internal energy at 298.15 K (Hartree): -387.087979
Enthalpy at 298.15 K (Hartree): -387.087035
Free energy at 298.15 K (Hartree): -387.139197
Heat capacity at 298.15 K (cal/mol K): 39.33
Atomization energy at 0 K (kcal/mol): -2044.1526106031
Atomization energy at 298.15 K (kcal/mol): -2055.5262112281
Atomization enthalpy at 298.15 K (kcal/mol): -2067.381111256
Atomization free energy at 298.15 K (kcal/mol): -1906.3754795451