Molecule SMILES: CC1(CC(O)C=C1)C#C
Rotational constants A, B, C (GHz): 3.21925, 1.12641, 1.08308
Dipole moment mu (Debye): 1.307
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1206.6743
Zero-point vibrational energy (Hartree): 0.157693
Internal energy at 0 K (Hartree): -385.864853
Internal energy at 298.15 K (Hartree): -385.855628
Enthalpy at 298.15 K (Hartree): -385.854684
Free energy at 298.15 K (Hartree): -385.898564
Heat capacity at 298.15 K (cal/mol K): 35.439
Atomization energy at 0 K (kcal/mol): -1897.190630312
Atomization energy at 298.15 K (kcal/mol): -1908.2893819951
Atomization enthalpy at 298.15 K (kcal/mol): -1918.958290013
Atomization free energy at 298.15 K (kcal/mol): -1769.0896880341