Molecule SMILES: CCC(CC(C)=O)C#C
Rotational constants A, B, C (GHz): 2.63867, 0.90917, 0.79258
Dipole moment mu (Debye): 2.659
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1570.3208
Zero-point vibrational energy (Hartree): 0.178133
Internal energy at 0 K (Hartree): -387.08766
Internal energy at 298.15 K (Hartree): -387.076591
Enthalpy at 298.15 K (Hartree): -387.075647
Free energy at 298.15 K (Hartree): -387.124856
Heat capacity at 298.15 K (cal/mol K): 39.145
Atomization energy at 0 K (kcal/mol): -2036.6614081611
Atomization energy at 298.15 K (kcal/mol): -2048.3801387361
Atomization enthalpy at 298.15 K (kcal/mol): -2060.235038764
Atomization free energy at 298.15 K (kcal/mol): -1897.3763729761