Molecule SMILES: OC1C=CC(C#C)C1O
Rotational constants A, B, C (GHz): 2.13724, 1.67903, 1.38786
Dipole moment mu (Debye): 2.254
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1015.4427
Zero-point vibrational energy (Hartree): 0.135384
Internal energy at 0 K (Hartree): -421.793164
Internal energy at 298.15 K (Hartree): -421.784679
Enthalpy at 298.15 K (Hartree): -421.783735
Free energy at 298.15 K (Hartree): -421.826033
Heat capacity at 298.15 K (cal/mol K): 32.88
Atomization energy at 0 K (kcal/mol): -1715.8719047621
Atomization energy at 298.15 K (kcal/mol): -1725.657280108
Atomization enthalpy at 298.15 K (kcal/mol): -1735.140196116
Atomization free energy at 298.15 K (kcal/mol): -1600.357538006