Molecule SMILES: CC(C)CC#CC(=O)C
Rotational constants A, B, C (GHz): 4.18565, 0.59599, 0.54261
Dipole moment mu (Debye): 3.4138
Isotropic polarizability alpha (Bohr^3): 91.23
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 2091.7525
Zero-point vibrational energy (Hartree): 0.178613
Internal energy at 0 K (Hartree): -387.097307
Internal energy at 298.15 K (Hartree): -387.086038
Enthalpy at 298.15 K (Hartree): -387.085094
Free energy at 298.15 K (Hartree): -387.136362
Heat capacity at 298.15 K (cal/mol K): 38.876
Atomization energy at 0 K (kcal/mol): -2042.7149874841
Atomization energy at 298.15 K (kcal/mol): -2054.3082162591
Atomization enthalpy at 298.15 K (kcal/mol): -2066.163116287
Atomization free energy at 298.15 K (kcal/mol): -1904.5964915301