Molecule SMILES: CCC(CC)(C#C)O
Rotational constants A, B, C (GHz): 2.37293, 1.69602, 1.26854
Dipole moment mu (Debye): 1.1507
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1083.4874
Zero-point vibrational energy (Hartree): 0.173271
Internal energy at 0 K (Hartree): -348.977906
Internal energy at 298.15 K (Hartree): -348.967759
Enthalpy at 298.15 K (Hartree): -348.966814
Free energy at 298.15 K (Hartree): -349.012213
Heat capacity at 298.15 K (cal/mol K): 37.228
Atomization energy at 0 K (kcal/mol): -1871.6378363231
Atomization energy at 298.15 K (kcal/mol): -1883.045949943
Atomization enthalpy at 298.15 K (kcal/mol): -1894.307853966
Atomization free energy at 298.15 K (kcal/mol): -1739.667046042