Molecule SMILES: CC#CC(C)CCC=O
Rotational constants A, B, C (GHz): 3.50331, 0.57074, 0.51171
Dipole moment mu (Debye): 2.9072
Isotropic polarizability alpha (Bohr^3): 90.09
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 2147.9918
Zero-point vibrational energy (Hartree): 0.178591
Internal energy at 0 K (Hartree): -387.08448
Internal energy at 298.15 K (Hartree): -387.073019
Enthalpy at 298.15 K (Hartree): -387.072075
Free energy at 298.15 K (Hartree): -387.124056
Heat capacity at 298.15 K (cal/mol K): 38.451
Atomization energy at 0 K (kcal/mol): -2034.665929541
Atomization energy at 298.15 K (kcal/mol): -2046.1386765881
Atomization enthalpy at 298.15 K (kcal/mol): -2057.993576616
Atomization free energy at 298.15 K (kcal/mol): -1896.8743657761