Molecule SMILES: COc1cc([nH]n1)C#C
Rotational constants A, B, C (GHz): 7.16497, 0.87889, 0.78674
Dipole moment mu (Debye): 1.3236
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1387.986
Zero-point vibrational energy (Hartree): 0.112611
Internal energy at 0 K (Hartree): -416.790814
Internal energy at 298.15 K (Hartree): -416.782362
Enthalpy at 298.15 K (Hartree): -416.781418
Free energy at 298.15 K (Hartree): -416.823941
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1553.864768687
Atomization energy at 298.15 K (kcal/mol): -1561.893118833
Atomization enthalpy at 298.15 K (kcal/mol): -1570.190042831
Atomization free energy at 298.15 K (kcal/mol): -1451.523070859