Molecule SMILES: COC1COC1C#CC
Rotational constants A, B, C (GHz): 2.32331, 1.04847, 0.78817
Dipole moment mu (Debye): 2.001
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1512.2162
Zero-point vibrational energy (Hartree): 0.156436
Internal energy at 0 K (Hartree): -422.963331
Internal energy at 298.15 K (Hartree): -422.953021
Enthalpy at 298.15 K (Hartree): -422.952076
Free energy at 298.15 K (Hartree): -423.001033
Heat capacity at 298.15 K (cal/mol K): 34.65
Atomization energy at 0 K (kcal/mol): -1822.310608851
Atomization energy at 298.15 K (kcal/mol): -1832.72788576
Atomization enthalpy at 298.15 K (kcal/mol): -1843.396166269
Atomization free energy at 298.15 K (kcal/mol): -1696.4580313201