Molecule SMILES: CC(CC#C)C1(O)CC1
Rotational constants A, B, C (GHz): 3.28679, 0.95559, 0.83677
Dipole moment mu (Debye): 1.4061
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1433.9302
Zero-point vibrational energy (Hartree): 0.179314
Internal energy at 0 K (Hartree): -387.043836
Internal energy at 298.15 K (Hartree): -387.033671
Enthalpy at 298.15 K (Hartree): -387.032727
Free energy at 298.15 K (Hartree): -387.078818
Heat capacity at 298.15 K (cal/mol K): 38.69
Atomization energy at 0 K (kcal/mol): -2009.1614537451
Atomization energy at 298.15 K (kcal/mol): -2021.4474524561
Atomization enthalpy at 298.15 K (kcal/mol): -2033.302352484
Atomization free energy at 298.15 K (kcal/mol): -1868.4871136341