Molecule SMILES: COc1c(c[nH]n1)C#C
Rotational constants A, B, C (GHz): 2.35219, 1.56163, 0.94412
Dipole moment mu (Debye): 2.1499
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1183.4624
Zero-point vibrational energy (Hartree): 0.112692
Internal energy at 0 K (Hartree): -416.790526
Internal energy at 298.15 K (Hartree): -416.78209
Enthalpy at 298.15 K (Hartree): -416.781146
Free energy at 298.15 K (Hartree): -416.823663
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1553.684046095
Atomization energy at 298.15 K (kcal/mol): -1561.722436385
Atomization enthalpy at 298.15 K (kcal/mol): -1570.019360383
Atomization free energy at 298.15 K (kcal/mol): -1451.3486233571