Molecule SMILES: COC1(COC1)C#C
Rotational constants A, B, C (GHz): 2.67543, 1.97842, 1.4156
Dipole moment mu (Debye): 2.0627
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 921.0852
Zero-point vibrational energy (Hartree): 0.127913
Internal energy at 0 K (Hartree): -383.66332
Internal energy at 298.15 K (Hartree): -383.654906
Enthalpy at 298.15 K (Hartree): -383.653961
Free energy at 298.15 K (Hartree): -383.696443
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1538.241677114
Atomization energy at 298.15 K (kcal/mol): -1547.182425346
Atomization enthalpy at 298.15 K (kcal/mol): -1556.072345349
Atomization free energy at 298.15 K (kcal/mol): -1432.013816049