Molecule SMILES: CNc1cc(co1)OC
Rotational constants A, B, C (GHz): 6.15644, 0.85235, 0.76208
Dipole moment mu (Debye): 1.0215
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.1736
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1496.5221
Zero-point vibrational energy (Hartree): 0.147169
Internal energy at 0 K (Hartree): -439.090058
Internal energy at 298.15 K (Hartree): -439.080781
Enthalpy at 298.15 K (Hartree): -439.079837
Free energy at 298.15 K (Hartree): -439.124551
Heat capacity at 298.15 K (cal/mol K): 33.385
Atomization energy at 0 K (kcal/mol): -1753.22877055
Atomization energy at 298.15 K (kcal/mol): -1763.405084003
Atomization enthalpy at 298.15 K (kcal/mol): -1773.480996016
Atomization free energy at 298.15 K (kcal/mol): -1631.739890605