Molecule SMILES: OC1CC(=CC1O)C#C
Rotational constants A, B, C (GHz): 3.40464, 1.07636, 0.90819
Dipole moment mu (Debye): 0.5766
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1273.0113
Zero-point vibrational energy (Hartree): 0.135056
Internal energy at 0 K (Hartree): -421.803401
Internal energy at 298.15 K (Hartree): -421.794602
Enthalpy at 298.15 K (Hartree): -421.793658
Free energy at 298.15 K (Hartree): -421.837047
Heat capacity at 298.15 K (cal/mol K): 33.208
Atomization energy at 0 K (kcal/mol): -1722.2957143951
Atomization energy at 298.15 K (kcal/mol): -1731.8840519151
Atomization enthalpy at 298.15 K (kcal/mol): -1741.366967923
Atomization free energy at 298.15 K (kcal/mol): -1607.2689221321