Molecule SMILES: Cn1c(c(cn1)C#C)O
Rotational constants A, B, C (GHz): 3.51552, 1.30494, 0.95746
Dipole moment mu (Debye): 2.2769
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1167.038
Zero-point vibrational energy (Hartree): 0.112193
Internal energy at 0 K (Hartree): -416.800778
Internal energy at 298.15 K (Hartree): -416.792019
Enthalpy at 298.15 K (Hartree): -416.791075
Free energy at 298.15 K (Hartree): -416.834829
Heat capacity at 298.15 K (cal/mol K): 31.524
Atomization energy at 0 K (kcal/mol): -1560.117268363
Atomization energy at 298.15 K (kcal/mol): -1567.952973246
Atomization enthalpy at 298.15 K (kcal/mol): -1576.249897244
Atomization free energy at 298.15 K (kcal/mol): -1458.355388851