Molecule SMILES: CC(C)CC#CC1CO1
Rotational constants A, B, C (GHz): 4.44427, 0.58243, 0.55419
Dipole moment mu (Debye): 2.0667
Isotropic polarizability alpha (Bohr^3): 89.97
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 2064.3805
Zero-point vibrational energy (Hartree): 0.179932
Internal energy at 0 K (Hartree): -387.047393
Internal energy at 298.15 K (Hartree): -387.036905
Enthalpy at 298.15 K (Hartree): -387.035961
Free energy at 298.15 K (Hartree): -387.085361
Heat capacity at 298.15 K (cal/mol K): 37.051
Atomization energy at 0 K (kcal/mol): -2011.3935032581
Atomization energy at 298.15 K (kcal/mol): -2023.4768165621
Atomization enthalpy at 298.15 K (kcal/mol): -2035.33171659
Atomization free energy at 298.15 K (kcal/mol): -1872.5929050211