Molecule SMILES: O=C1COC2CC12C#C
Rotational constants A, B, C (GHz): 2.65533, 1.62021, 1.17221
Dipole moment mu (Debye): 2.2729
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1031.2774
Zero-point vibrational energy (Hartree): 0.111148
Internal energy at 0 K (Hartree): -420.591132
Internal energy at 298.15 K (Hartree): -420.583276
Enthalpy at 298.15 K (Hartree): -420.582332
Free energy at 298.15 K (Hartree): -420.623536
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1589.4376263881
Atomization energy at 298.15 K (kcal/mol): -1597.840599407
Atomization enthalpy at 298.15 K (kcal/mol): -1606.137523405
Atomization free energy at 298.15 K (kcal/mol): -1487.002429719