Molecule SMILES: COc1c(n[nH]n1)C#C
Rotational constants A, B, C (GHz): 2.43286, 1.55816, 0.95557
Dipole moment mu (Debye): 1.8558
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1157.5846
Zero-point vibrational energy (Hartree): 0.101188
Internal energy at 0 K (Hartree): -432.828119
Internal energy at 298.15 K (Hartree): -432.819911
Enthalpy at 298.15 K (Hartree): -432.818967
Free energy at 298.15 K (Hartree): -432.861162
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1428.669820588
Atomization energy at 298.15 K (kcal/mol): -1435.962102677
Atomization enthalpy at 298.15 K (kcal/mol): -1443.66603067
Atomization free energy at 298.15 K (kcal/mol): -1332.652785971