Molecule SMILES: CC#CC1OC2C(C)C12
Rotational constants A, B, C (GHz): 3.15653, 1.03188, 0.89416
Dipole moment mu (Debye): 1.6732
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1381.446
Zero-point vibrational energy (Hartree): 0.157326
Internal energy at 0 K (Hartree): -385.820789
Internal energy at 298.15 K (Hartree): -385.811337
Enthalpy at 298.15 K (Hartree): -385.810393
Free energy at 298.15 K (Hartree): -385.85668
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -1869.540073736
Atomization energy at 298.15 K (kcal/mol): -1880.496380876
Atomization enthalpy at 298.15 K (kcal/mol): -1891.165288894
Atomization free energy at 298.15 K (kcal/mol): -1742.807101078