Molecule SMILES: CNc1cc(c[nH]1)OC
Rotational constants A, B, C (GHz): 5.3722, 0.8405, 0.76895
Dipole moment mu (Debye): 1.6716
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.1756
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1521.4091
Zero-point vibrational energy (Hartree): 0.159654
Internal energy at 0 K (Hartree): -419.216369
Internal energy at 298.15 K (Hartree): -419.206853
Enthalpy at 298.15 K (Hartree): -419.205909
Free energy at 298.15 K (Hartree): -419.251288
Heat capacity at 298.15 K (cal/mol K): 34.503
Atomization energy at 0 K (kcal/mol): -1820.219121354
Atomization energy at 298.15 K (kcal/mol): -1831.1340129001
Atomization enthalpy at 298.15 K (kcal/mol): -1841.802920918
Atomization free energy at 298.15 K (kcal/mol): -1692.25999611