Molecule SMILES: CC#CC(C)C(C)O
Rotational constants A, B, C (GHz): 3.63506, 1.01546, 0.92597
Dipole moment mu (Debye): 1.2845
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1370.3266
Zero-point vibrational energy (Hartree): 0.173803
Internal energy at 0 K (Hartree): -348.986454
Internal energy at 298.15 K (Hartree): -348.9759
Enthalpy at 298.15 K (Hartree): -348.974956
Free energy at 298.15 K (Hartree): -349.022969
Heat capacity at 298.15 K (cal/mol K): 36.738
Atomization energy at 0 K (kcal/mol): -1877.001783255
Atomization energy at 298.15 K (kcal/mol): -1888.1545007121
Atomization enthalpy at 298.15 K (kcal/mol): -1899.417032244
Atomization free energy at 298.15 K (kcal/mol): -1746.416532846