Molecule SMILES: C#CC1=CC2COC2C1
Rotational constants A, B, C (GHz): 4.38885, 1.09767, 0.99954
Dipole moment mu (Debye): 1.5244
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1197.1218
Zero-point vibrational energy (Hartree): 0.136498
Internal energy at 0 K (Hartree): -384.654569
Internal energy at 298.15 K (Hartree): -384.646957
Enthalpy at 298.15 K (Hartree): -384.646013
Free energy at 298.15 K (Hartree): -384.68676
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1765.57814767
Atomization energy at 298.15 K (kcal/mol): -1775.9119658821
Atomization enthalpy at 298.15 K (kcal/mol): -1785.39488189
Atomization free energy at 298.15 K (kcal/mol): -1649.8943534841