Molecule SMILES: Cc1cc(cn1C)NC
Rotational constants A, B, C (GHz): 3.46327, 1.05594, 0.82379
Dipole moment mu (Debye): 1.4685
Isotropic polarizability alpha (Bohr^3): 89.24
HOMO energy (Hartree): -0.1635
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1447.203
Zero-point vibrational energy (Hartree): 0.182386
Internal energy at 0 K (Hartree): -383.301056
Internal energy at 298.15 K (Hartree): -383.290913
Enthalpy at 298.15 K (Hartree): -383.289969
Free energy at 298.15 K (Hartree): -383.33633
Heat capacity at 298.15 K (cal/mol K): 36.676
Atomization energy at 0 K (kcal/mol): -2009.694208886
Atomization energy at 298.15 K (kcal/mol): -2021.993385286
Atomization enthalpy at 298.15 K (kcal/mol): -2033.848285314
Atomization free energy at 298.15 K (kcal/mol): -1868.842911237