Molecule SMILES: COc1cc([nH]c1)C#C
Rotational constants A, B, C (GHz): 6.61985, 0.8641, 0.76806
Dipole moment mu (Debye): 2.5618
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1430.6339
Zero-point vibrational energy (Hartree): 0.123676
Internal energy at 0 K (Hartree): -400.742162
Internal energy at 298.15 K (Hartree): -400.733471
Enthalpy at 298.15 K (Hartree): -400.732527
Free energy at 298.15 K (Hartree): -400.77542
Heat capacity at 298.15 K (cal/mol K): 32.398
Atomization energy at 0 K (kcal/mol): -1671.939372163
Atomization energy at 298.15 K (kcal/mol): -1680.7069279111
Atomization enthalpy at 298.15 K (kcal/mol): -1689.596847914
Atomization free energy at 298.15 K (kcal/mol): -1563.302504047