Molecule SMILES: CC1=CC(O)CC1C#C
Rotational constants A, B, C (GHz): 1.98916, 1.58089, 1.13103
Dipole moment mu (Debye): 1.8828
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1168.5061
Zero-point vibrational energy (Hartree): 0.158004
Internal energy at 0 K (Hartree): -385.872731
Internal energy at 298.15 K (Hartree): -385.863464
Enthalpy at 298.15 K (Hartree): -385.86252
Free energy at 298.15 K (Hartree): -385.906797
Heat capacity at 298.15 K (cal/mol K): 35.032
Atomization energy at 0 K (kcal/mol): -1902.134146214
Atomization energy at 298.15 K (kcal/mol): -1913.2065425191
Atomization enthalpy at 298.15 K (kcal/mol): -1923.875450537
Atomization free energy at 298.15 K (kcal/mol): -1774.255969631