Molecule SMILES: Cc1cc(n(n1)C)NC
Rotational constants A, B, C (GHz): 2.52144, 1.31949, 0.88167
Dipole moment mu (Debye): 3.1707
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1352.4054
Zero-point vibrational energy (Hartree): 0.171134
Internal energy at 0 K (Hartree): -399.352736
Internal energy at 298.15 K (Hartree): -399.342805
Enthalpy at 298.15 K (Hartree): -399.34186
Free energy at 298.15 K (Hartree): -399.387788
Heat capacity at 298.15 K (cal/mol K): 35.337
Atomization energy at 0 K (kcal/mol): -1893.519702662
Atomization energy at 298.15 K (kcal/mol): -1905.0627307171
Atomization enthalpy at 298.15 K (kcal/mol): -1916.324007231
Atomization free energy at 298.15 K (kcal/mol): -1758.906471982