Molecule SMILES: Cn1c(cc(n1)O)C#C
Rotational constants A, B, C (GHz): 3.35523, 1.24795, 0.91487
Dipole moment mu (Debye): 1.9839
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1203.3516
Zero-point vibrational energy (Hartree): 0.112313
Internal energy at 0 K (Hartree): -416.802253
Internal energy at 298.15 K (Hartree): -416.793678
Enthalpy at 298.15 K (Hartree): -416.792734
Free energy at 298.15 K (Hartree): -416.83585
Heat capacity at 298.15 K (cal/mol K): 31.352
Atomization energy at 0 K (kcal/mol): -1561.042844138
Atomization energy at 298.15 K (kcal/mol): -1568.994010677
Atomization enthalpy at 298.15 K (kcal/mol): -1577.290934675
Atomization free energy at 298.15 K (kcal/mol): -1458.99607554