Molecule SMILES: Cc1ccnc(n1)OC
Rotational constants A, B, C (GHz): 3.73031, 1.21675, 0.92808
Dipole moment mu (Debye): 1.7666
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1252.5499
Zero-point vibrational energy (Hartree): 0.136773
Internal energy at 0 K (Hartree): -418.076021
Internal energy at 298.15 K (Hartree): -418.06751
Enthalpy at 298.15 K (Hartree): -418.066566
Free energy at 298.15 K (Hartree): -418.110213
Heat capacity at 298.15 K (cal/mol K): 30.327
Atomization energy at 0 K (kcal/mol): -1732.4921081361
Atomization energy at 298.15 K (kcal/mol): -1742.260540739
Atomization enthalpy at 298.15 K (kcal/mol): -1751.743456747
Atomization free energy at 298.15 K (kcal/mol): -1617.447745621