Molecule SMILES: CC(C)CC#CC(C)O
Rotational constants A, B, C (GHz): 3.8717, 0.56277, 0.54423
Dipole moment mu (Debye): 1.7382
Isotropic polarizability alpha (Bohr^3): 92.4
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 2181.5936
Zero-point vibrational energy (Hartree): 0.202392
Internal energy at 0 K (Hartree): -388.275405
Internal energy at 298.15 K (Hartree): -388.263738
Enthalpy at 298.15 K (Hartree): -388.262794
Free energy at 298.15 K (Hartree): -388.314299
Heat capacity at 298.15 K (cal/mol K): 41.418
Atomization energy at 0 K (kcal/mol): -2154.130465452
Atomization energy at 298.15 K (kcal/mol): -2167.2510511331
Atomization enthalpy at 298.15 K (kcal/mol): -2180.291943171
Atomization free energy at 298.15 K (kcal/mol): -2002.5399787771