Molecule SMILES: C#CC1OCOC2CC12
Rotational constants A, B, C (GHz): 3.20767, 1.41661, 1.10243
Dipole moment mu (Debye): 1.8067
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1087.9293
Zero-point vibrational energy (Hartree): 0.136074
Internal energy at 0 K (Hartree): -421.765301
Internal energy at 298.15 K (Hartree): -421.75757
Enthalpy at 298.15 K (Hartree): -421.756626
Free energy at 298.15 K (Hartree): -421.79756
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1698.3876214951
Atomization energy at 298.15 K (kcal/mol): -1708.646138627
Atomization enthalpy at 298.15 K (kcal/mol): -1718.129054635
Atomization free energy at 298.15 K (kcal/mol): -1582.490474249