Molecule SMILES: OC1CC(C#C)C1O
Rotational constants A, B, C (GHz): 2.6929, 1.92615, 1.74756
Dipole moment mu (Debye): 1.8719
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 848.8554
Zero-point vibrational energy (Hartree): 0.12927
Internal energy at 0 K (Hartree): -383.687954
Internal energy at 298.15 K (Hartree): -383.68003
Enthalpy at 298.15 K (Hartree): -383.679086
Free energy at 298.15 K (Hartree): -383.719812
Heat capacity at 298.15 K (cal/mol K): 30.444
Atomization energy at 0 K (kcal/mol): -1553.69973382
Atomization energy at 298.15 K (kcal/mol): -1562.947961462
Atomization enthalpy at 298.15 K (kcal/mol): -1571.838508974
Atomization free energy at 298.15 K (kcal/mol): -1446.67807387