Molecule SMILES: Cn1cc(nc1)O
Rotational constants A, B, C (GHz): 7.60574, 2.0668, 1.64202
Dipole moment mu (Debye): 3.0931
Isotropic polarizability alpha (Bohr^3): 56.09
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 720.9454
Zero-point vibrational energy (Hartree): 0.103405
Internal energy at 0 K (Hartree): -340.672417
Internal energy at 298.15 K (Hartree): -340.665966
Enthalpy at 298.15 K (Hartree): -340.665022
Free energy at 298.15 K (Hartree): -340.70269
Heat capacity at 298.15 K (cal/mol K): 23.4
Atomization energy at 0 K (kcal/mol): -1287.26568751
Atomization energy at 298.15 K (kcal/mol): -1294.771322659
Atomization enthalpy at 298.15 K (kcal/mol): -1301.883509665
Atomization free energy at 298.15 K (kcal/mol): -1201.387315806