Molecule SMILES: Cn1cc(c(n1)O)C#C
Rotational constants A, B, C (GHz): 3.15268, 1.26344, 0.90713
Dipole moment mu (Debye): 2.8833
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1227.3621
Zero-point vibrational energy (Hartree): 0.112281
Internal energy at 0 K (Hartree): -416.801948
Internal energy at 298.15 K (Hartree): -416.793339
Enthalpy at 298.15 K (Hartree): -416.792395
Free energy at 298.15 K (Hartree): -416.835464
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1560.851453893
Atomization energy at 298.15 K (kcal/mol): -1568.7812851261
Atomization enthalpy at 298.15 K (kcal/mol): -1577.078209124
Atomization free energy at 298.15 K (kcal/mol): -1458.7538570661