Molecule SMILES: O=C1COC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.65662, 1.21678, 1.1171
Dipole moment mu (Debye): 1.9958
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1094.8764
Zero-point vibrational energy (Hartree): 0.110869
Internal energy at 0 K (Hartree): -420.590763
Internal energy at 298.15 K (Hartree): -420.582914
Enthalpy at 298.15 K (Hartree): -420.58197
Free energy at 298.15 K (Hartree): -420.623287
Heat capacity at 298.15 K (cal/mol K): 29.864
Atomization energy at 0 K (kcal/mol): -1589.206075567
Atomization energy at 298.15 K (kcal/mol): -1597.6134411491
Atomization enthalpy at 298.15 K (kcal/mol): -1605.910365147
Atomization free energy at 298.15 K (kcal/mol): -1486.846179978