Molecule SMILES: CNc1cc(n[nH]1)OC
Rotational constants A, B, C (GHz): 5.12742, 0.90074, 0.77458
Dipole moment mu (Debye): 2.9111
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1468.7373
Zero-point vibrational energy (Hartree): 0.14841
Internal energy at 0 K (Hartree): -435.270895
Internal energy at 298.15 K (Hartree): -435.261549
Enthalpy at 298.15 K (Hartree): -435.260604
Free energy at 298.15 K (Hartree): -435.305151
Heat capacity at 298.15 K (cal/mol K): 33.477
Atomization energy at 0 K (kcal/mol): -1705.830505744
Atomization energy at 298.15 K (kcal/mol): -1715.962893567
Atomization enthalpy at 298.15 K (kcal/mol): -1726.038178071
Atomization free energy at 298.15 K (kcal/mol): -1583.832716