Molecule SMILES: C1CC=C(C1)C#CCO
Rotational constants A, B, C (GHz): 5.75334, 0.61048, 0.56891
Dipole moment mu (Debye): 1.2865
Isotropic polarizability alpha (Bohr^3): 93.87
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1950.0992
Zero-point vibrational energy (Hartree): 0.159126
Internal energy at 0 K (Hartree): -385.874542
Internal energy at 298.15 K (Hartree): -385.865014
Enthalpy at 298.15 K (Hartree): -385.86407
Free energy at 298.15 K (Hartree): -385.911298
Heat capacity at 298.15 K (cal/mol K): 33.557
Atomization energy at 0 K (kcal/mol): -1903.2705650131
Atomization energy at 298.15 K (kcal/mol): -1914.179181469
Atomization enthalpy at 298.15 K (kcal/mol): -1924.848089487
Atomization free energy at 298.15 K (kcal/mol): -1777.0803876401