Molecule SMILES: COc1c(non1)C#C
Rotational constants A, B, C (GHz): 2.40573, 1.56821, 0.9551
Dipole moment mu (Debye): 3.5187
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1144.2116
Zero-point vibrational energy (Hartree): 0.087695
Internal energy at 0 K (Hartree): -452.659232
Internal energy at 298.15 K (Hartree): -452.651243
Enthalpy at 298.15 K (Hartree): -452.650299
Free energy at 298.15 K (Hartree): -452.692147
Heat capacity at 298.15 K (cal/mol K): 28.56
Atomization energy at 0 K (kcal/mol): -1334.9626466
Atomization energy at 298.15 K (kcal/mol): -1341.5038004161
Atomization enthalpy at 298.15 K (kcal/mol): -1348.6147324041
Atomization free energy at 298.15 K (kcal/mol): -1245.602854964