Molecule SMILES: CC(C)(C)CC#CC=O
Rotational constants A, B, C (GHz): 4.06662, 0.63226, 0.62485
Dipole moment mu (Debye): 4.0169
Isotropic polarizability alpha (Bohr^3): 90.92
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1870.7738
Zero-point vibrational energy (Hartree): 0.178253
Internal energy at 0 K (Hartree): -387.085132
Internal energy at 298.15 K (Hartree): -387.074072
Enthalpy at 298.15 K (Hartree): -387.073128
Free energy at 298.15 K (Hartree): -387.122409
Heat capacity at 298.15 K (cal/mol K): 39.099
Atomization energy at 0 K (kcal/mol): -2035.0750654091
Atomization energy at 298.15 K (kcal/mol): -2046.7994435651
Atomization enthalpy at 298.15 K (kcal/mol): -2058.654343593
Atomization free energy at 298.15 K (kcal/mol): -1895.8408584531