Molecule SMILES: Cn1c(cc(n1)C#C)O
Rotational constants A, B, C (GHz): 4.04732, 1.10816, 0.8748
Dipole moment mu (Debye): 3.2526
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1257.699
Zero-point vibrational energy (Hartree): 0.111821
Internal energy at 0 K (Hartree): -416.79521
Internal energy at 298.15 K (Hartree): -416.786411
Enthalpy at 298.15 K (Hartree): -416.785467
Free energy at 298.15 K (Hartree): -416.82907
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -1556.623298251
Atomization energy at 298.15 K (kcal/mol): -1564.433902774
Atomization enthalpy at 298.15 K (kcal/mol): -1572.730826772
Atomization free energy at 298.15 K (kcal/mol): -1454.74156452