Molecule SMILES: Cc1cc(cnc1)NC
Rotational constants A, B, C (GHz): 3.62737, 1.10363, 0.85706
Dipole moment mu (Debye): 3.4093
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1367.9417
Zero-point vibrational energy (Hartree): 0.160659
Internal energy at 0 K (Hartree): -382.131765
Internal energy at 298.15 K (Hartree): -382.122751
Enthalpy at 298.15 K (Hartree): -382.121806
Free energy at 298.15 K (Hartree): -382.166289
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1903.805202681
Atomization energy at 298.15 K (kcal/mol): -1915.035731254
Atomization enthalpy at 298.15 K (kcal/mol): -1925.704011763
Atomization free energy at 298.15 K (kcal/mol): -1775.854235054