Molecule SMILES: C#Cc1ccoc1
Rotational constants A, B, C (GHz): 9.38813, 1.91752, 1.5923
Dipole moment mu (Debye): 0.4381
Isotropic polarizability alpha (Bohr^3): 60.39
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 710.3239
Zero-point vibrational energy (Hartree): 0.078918
Internal energy at 0 K (Hartree): -306.112153
Internal energy at 298.15 K (Hartree): -306.106413
Enthalpy at 298.15 K (Hartree): -306.105469
Free energy at 298.15 K (Hartree): -306.141522
Heat capacity at 298.15 K (cal/mol K): 21.562
Atomization energy at 0 K (kcal/mol): -1233.58856765
Atomization energy at 298.15 K (kcal/mol): -1239.764511228
Atomization enthalpy at 298.15 K (kcal/mol): -1245.690706224
Atomization free energy at 298.15 K (kcal/mol): -1161.1301034201