Molecule SMILES: Cc1c[nH]c(c1C)NC
Rotational constants A, B, C (GHz): 2.87133, 1.22058, 0.92092
Dipole moment mu (Debye): 1.0984
Isotropic polarizability alpha (Bohr^3): 87.56
HOMO energy (Hartree): -0.1805
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1341.3754
Zero-point vibrational energy (Hartree): 0.182341
Internal energy at 0 K (Hartree): -383.30896
Internal energy at 298.15 K (Hartree): -383.298676
Enthalpy at 298.15 K (Hartree): -383.297732
Free energy at 298.15 K (Hartree): -383.344402
Heat capacity at 298.15 K (cal/mol K): 37.116
Atomization energy at 0 K (kcal/mol): -2014.654040022
Atomization energy at 298.15 K (kcal/mol): -2026.8647376531
Atomization enthalpy at 298.15 K (kcal/mol): -2038.719637681
Atomization free energy at 298.15 K (kcal/mol): -1873.908163885