Molecule SMILES: Cc1ncc(n1C)OC
Rotational constants A, B, C (GHz): 3.31054, 1.26177, 0.92962
Dipole moment mu (Debye): 3.1615
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1273.503
Zero-point vibrational energy (Hartree): 0.158826
Internal energy at 0 K (Hartree): -419.241808
Internal energy at 298.15 K (Hartree): -419.232015
Enthalpy at 298.15 K (Hartree): -419.231071
Free energy at 298.15 K (Hartree): -419.277392
Heat capacity at 298.15 K (cal/mol K): 34.03
Atomization energy at 0 K (kcal/mol): -1836.182322805
Atomization energy at 298.15 K (kcal/mol): -1846.923394358
Atomization enthalpy at 298.15 K (kcal/mol): -1857.592302376
Atomization free energy at 298.15 K (kcal/mol): -1708.640491046