Molecule SMILES: Cc1ncc(cn1)OC
Rotational constants A, B, C (GHz): 5.07478, 1.02985, 0.86541
Dipole moment mu (Debye): 2.6088
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1326.3157
Zero-point vibrational energy (Hartree): 0.13642
Internal energy at 0 K (Hartree): -418.058586
Internal energy at 298.15 K (Hartree): -418.050045
Enthalpy at 298.15 K (Hartree): -418.049101
Free energy at 298.15 K (Hartree): -418.092787
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1721.551488721
Atomization energy at 298.15 K (kcal/mol): -1731.301096054
Atomization enthalpy at 298.15 K (kcal/mol): -1740.784012062
Atomization free energy at 298.15 K (kcal/mol): -1606.512773787