Molecule SMILES: Cc1c[nH]c(c1OC)N
Rotational constants A, B, C (GHz): 1.99383, 1.76749, 0.9921
Dipole moment mu (Debye): 1.1056
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1211.3243
Zero-point vibrational energy (Hartree): 0.158928
Internal energy at 0 K (Hartree): -419.226558
Internal energy at 298.15 K (Hartree): -419.21658
Enthalpy at 298.15 K (Hartree): -419.215636
Free energy at 298.15 K (Hartree): -419.261275
Heat capacity at 298.15 K (cal/mol K): 35.888
Atomization energy at 0 K (kcal/mol): -1826.612810555
Atomization energy at 298.15 K (kcal/mol): -1837.2377929431
Atomization enthalpy at 298.15 K (kcal/mol): -1847.906700961
Atomization free energy at 298.15 K (kcal/mol): -1698.526928493