Molecule SMILES: CC1=CC(C#C)C(O)C1
Rotational constants A, B, C (GHz): 2.99722, 1.19446, 0.9723
Dipole moment mu (Debye): 1.1422
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1264.8477
Zero-point vibrational energy (Hartree): 0.157744
Internal energy at 0 K (Hartree): -385.873855
Internal energy at 298.15 K (Hartree): -385.864698
Enthalpy at 298.15 K (Hartree): -385.863753
Free energy at 298.15 K (Hartree): -385.907465
Heat capacity at 298.15 K (cal/mol K): 34.948
Atomization energy at 0 K (kcal/mol): -1902.8394663301
Atomization energy at 298.15 K (kcal/mol): -1913.9808886251
Atomization enthalpy at 298.15 K (kcal/mol): -1924.649169134
Atomization free energy at 298.15 K (kcal/mol): -1774.6751456431