Molecule SMILES: CC1OCC1C(O)C#C
Rotational constants A, B, C (GHz): 2.71345, 1.21025, 0.90356
Dipole moment mu (Debye): 2.2055
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1289.965
Zero-point vibrational energy (Hartree): 0.15666
Internal energy at 0 K (Hartree): -422.965275
Internal energy at 298.15 K (Hartree): -422.955469
Enthalpy at 298.15 K (Hartree): -422.954525
Free energy at 298.15 K (Hartree): -423.00045
Heat capacity at 298.15 K (cal/mol K): 35.585
Atomization energy at 0 K (kcal/mol): -1823.5304863471
Atomization energy at 298.15 K (kcal/mol): -1834.264027792
Atomization enthalpy at 298.15 K (kcal/mol): -1844.93293581
Atomization free energy at 298.15 K (kcal/mol): -1696.0921935731