Molecule SMILES: Cc1c(nc(o1)C)N
Rotational constants A, B, C (GHz): 3.47361, 1.82728, 1.21756
Dipole moment mu (Debye): 1.4447
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 985.392
Zero-point vibrational energy (Hartree): 0.130256
Internal energy at 0 K (Hartree): -379.972291
Internal energy at 298.15 K (Hartree): -379.963749
Enthalpy at 298.15 K (Hartree): -379.962805
Free energy at 298.15 K (Hartree): -380.005471
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1571.248650514
Atomization energy at 298.15 K (kcal/mol): -1580.108450085
Atomization enthalpy at 298.15 K (kcal/mol): -1588.998997597
Atomization free energy at 298.15 K (kcal/mol): -1464.696367296