Molecule SMILES: Cc1c(c[nH]c1OC)N
Rotational constants A, B, C (GHz): 2.9199, 1.27071, 0.94394
Dipole moment mu (Debye): 1.1715
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.1697
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1265.8452
Zero-point vibrational energy (Hartree): 0.158559
Internal energy at 0 K (Hartree): -419.226982
Internal energy at 298.15 K (Hartree): -419.216865
Enthalpy at 298.15 K (Hartree): -419.215921
Free energy at 298.15 K (Hartree): -419.262014
Heat capacity at 298.15 K (cal/mol K): 36.265
Atomization energy at 0 K (kcal/mol): -1826.8788743711
Atomization energy at 298.15 K (kcal/mol): -1837.4166330081
Atomization enthalpy at 298.15 K (kcal/mol): -1848.085541026
Atomization free energy at 298.15 K (kcal/mol): -1698.9906576441