Molecule SMILES: CCC12COC1C2C#C
Rotational constants A, B, C (GHz): 2.29532, 1.38842, 1.0806
Dipole moment mu (Debye): 2.1778
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1205.2104
Zero-point vibrational energy (Hartree): 0.157243
Internal energy at 0 K (Hartree): -385.814126
Internal energy at 298.15 K (Hartree): -385.805047
Enthalpy at 298.15 K (Hartree): -385.804103
Free energy at 298.15 K (Hartree): -385.848063
Heat capacity at 298.15 K (cal/mol K): 34.074
Atomization energy at 0 K (kcal/mol): -1865.358981269
Atomization energy at 298.15 K (kcal/mol): -1876.5493492661
Atomization enthalpy at 298.15 K (kcal/mol): -1887.218257284
Atomization free energy at 298.15 K (kcal/mol): -1737.3998560251