Molecule SMILES: CC1(CC#C)CO1
Rotational constants A, B, C (GHz): 5.25213, 1.79579, 1.6259
Dipole moment mu (Debye): 1.9521
Isotropic polarizability alpha (Bohr^3): 62.32
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 800.8411
Zero-point vibrational energy (Hartree): 0.122385
Internal energy at 0 K (Hartree): -308.46712
Internal energy at 298.15 K (Hartree): -308.459489
Enthalpy at 298.15 K (Hartree): -308.458545
Free energy at 298.15 K (Hartree): -308.498736
Heat capacity at 298.15 K (cal/mol K): 27.851
Atomization energy at 0 K (kcal/mol): -1455.6483150251
Atomization energy at 298.15 K (kcal/mol): -1464.1918500601
Atomization enthalpy at 298.15 K (kcal/mol): -1472.490029076
Atomization free energy at 298.15 K (kcal/mol): -1357.8579399741