Molecule SMILES: CC1(CC#CCO)CO1
Rotational constants A, B, C (GHz): 4.20107, 0.64337, 0.61913
Dipole moment mu (Debye): 2.6631
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1837.7041
Zero-point vibrational energy (Hartree): 0.156231
Internal energy at 0 K (Hartree): -422.97232
Internal energy at 298.15 K (Hartree): -422.961982
Enthalpy at 298.15 K (Hartree): -422.961038
Free energy at 298.15 K (Hartree): -423.009676
Heat capacity at 298.15 K (cal/mol K): 36.175
Atomization energy at 0 K (kcal/mol): -1827.9512872521
Atomization energy at 298.15 K (kcal/mol): -1838.3509939091
Atomization enthalpy at 298.15 K (kcal/mol): -1849.019901927
Atomization free energy at 298.15 K (kcal/mol): -1701.8815916071