Molecule SMILES: Cn1c2ccoc2cn1
Rotational constants A, B, C (GHz): 3.55932, 1.64774, 1.13441
Dipole moment mu (Debye): 2.5886
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1010.1472
Zero-point vibrational energy (Hartree): 0.115563
Internal energy at 0 K (Hartree): -416.82406
Internal energy at 298.15 K (Hartree): -416.816985
Enthalpy at 298.15 K (Hartree): -416.816041
Free energy at 298.15 K (Hartree): -416.856325
Heat capacity at 298.15 K (cal/mol K): 26.401
Atomization energy at 0 K (kcal/mol): -1574.726932901
Atomization energy at 298.15 K (kcal/mol): -1583.61936294
Atomization enthalpy at 298.15 K (kcal/mol): -1591.916286938
Atomization free energy at 298.15 K (kcal/mol): -1471.844322315