Molecule SMILES: CC#Cc1coc(n1)C
Rotational constants A, B, C (GHz): 6.27879, 0.74543, 0.6719
Dipole moment mu (Debye): 1.0299
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1661.8546
Zero-point vibrational energy (Hartree): 0.123234
Internal energy at 0 K (Hartree): -400.773276
Internal energy at 298.15 K (Hartree): -400.764107
Enthalpy at 298.15 K (Hartree): -400.763163
Free energy at 298.15 K (Hartree): -400.809411
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1691.4636871891
Atomization energy at 298.15 K (kcal/mol): -1699.9312936351
Atomization enthalpy at 298.15 K (kcal/mol): -1708.821213638
Atomization free energy at 298.15 K (kcal/mol): -1584.6321624661