Molecule SMILES: Cc1c(n(cn1)C)OC
Rotational constants A, B, C (GHz): 1.99637, 1.85795, 1.02923
Dipole moment mu (Debye): 3.7391
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1187.7552
Zero-point vibrational energy (Hartree): 0.158543
Internal energy at 0 K (Hartree): -419.237089
Internal energy at 298.15 K (Hartree): -419.22717
Enthalpy at 298.15 K (Hartree): -419.226226
Free energy at 298.15 K (Hartree): -419.27265
Heat capacity at 298.15 K (cal/mol K): 34.109
Atomization energy at 0 K (kcal/mol): -1833.2211078341
Atomization energy at 298.15 K (kcal/mol): -1843.8831132531
Atomization enthalpy at 298.15 K (kcal/mol): -1854.552021271
Atomization free energy at 298.15 K (kcal/mol): -1705.6648433681