Molecule SMILES: COc1cc(n[nH]1)C#C
Rotational constants A, B, C (GHz): 6.95403, 0.88207, 0.78673
Dipole moment mu (Debye): 3.782
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1387.8209
Zero-point vibrational energy (Hartree): 0.112366
Internal energy at 0 K (Hartree): -416.780407
Internal energy at 298.15 K (Hartree): -416.771946
Enthalpy at 298.15 K (Hartree): -416.771002
Free energy at 298.15 K (Hartree): -416.81373
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1547.3342825241
Atomization energy at 298.15 K (kcal/mol): -1555.356985089
Atomization enthalpy at 298.15 K (kcal/mol): -1563.653909087
Atomization free energy at 298.15 K (kcal/mol): -1445.11557646