Molecule SMILES: Cc1c(c(co1)N)NC
Rotational constants A, B, C (GHz): 2.01953, 1.71202, 0.98884
Dipole moment mu (Debye): 2.1399
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1219.0696
Zero-point vibrational energy (Hartree): 0.159332
Internal energy at 0 K (Hartree): -419.221383
Internal energy at 298.15 K (Hartree): -419.211746
Enthalpy at 298.15 K (Hartree): -419.210802
Free energy at 298.15 K (Hartree): -419.255582
Heat capacity at 298.15 K (cal/mol K): 35.424
Atomization energy at 0 K (kcal/mol): -1823.36545148
Atomization energy at 298.15 K (kcal/mol): -1834.204414437
Atomization enthalpy at 298.15 K (kcal/mol): -1844.873322455
Atomization free energy at 298.15 K (kcal/mol): -1694.954519756