Molecule SMILES: CCC(C)CC#CC=O
Rotational constants A, B, C (GHz): 5.69738, 0.51174, 0.4912
Dipole moment mu (Debye): 4.1529
Isotropic polarizability alpha (Bohr^3): 91.82
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 2237.4487
Zero-point vibrational energy (Hartree): 0.17913
Internal energy at 0 K (Hartree): -387.08244
Internal energy at 298.15 K (Hartree): -387.071279
Enthalpy at 298.15 K (Hartree): -387.070335
Free energy at 298.15 K (Hartree): -387.120833
Heat capacity at 298.15 K (cal/mol K): 38.114
Atomization energy at 0 K (kcal/mol): -2033.3858111811
Atomization energy at 298.15 K (kcal/mol): -2045.0468109281
Atomization enthalpy at 298.15 K (kcal/mol): -2056.901710956
Atomization free energy at 298.15 K (kcal/mol): -1894.8519042691