Molecule SMILES: C#CC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.35013, 1.82999, 1.49765
Dipole moment mu (Debye): 2.022
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 830.909
Zero-point vibrational energy (Hartree): 0.106897
Internal energy at 0 K (Hartree): -345.346756
Internal energy at 298.15 K (Hartree): -345.340113
Enthalpy at 298.15 K (Hartree): -345.339169
Free energy at 298.15 K (Hartree): -345.377506
Heat capacity at 298.15 K (cal/mol K): 25.715
Atomization energy at 0 K (kcal/mol): -1476.6133907151
Atomization energy at 298.15 K (kcal/mol): -1484.888979407
Atomization enthalpy at 298.15 K (kcal/mol): -1492.593534909
Atomization free energy at 298.15 K (kcal/mol): -1382.523436237