Molecule SMILES: CC1OC(CC#C)C1C
Rotational constants A, B, C (GHz): 3.08428, 0.9869, 0.84484
Dipole moment mu (Debye): 2.2445
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1442.4589
Zero-point vibrational energy (Hartree): 0.179895
Internal energy at 0 K (Hartree): -387.04754
Internal energy at 298.15 K (Hartree): -387.037456
Enthalpy at 298.15 K (Hartree): -387.036511
Free energy at 298.15 K (Hartree): -387.083214
Heat capacity at 298.15 K (cal/mol K): 37.07
Atomization energy at 0 K (kcal/mol): -2011.4857470811
Atomization energy at 298.15 K (kcal/mol): -2023.822574021
Atomization enthalpy at 298.15 K (kcal/mol): -2035.67684654
Atomization free energy at 298.15 K (kcal/mol): -1871.245643198