Molecule SMILES: Cc1cc(cnc1C)N
Rotational constants A, B, C (GHz): 3.01052, 1.33522, 0.93651
Dipole moment mu (Debye): 2.7601
Isotropic polarizability alpha (Bohr^3): 88.75
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1259.982
Zero-point vibrational energy (Hartree): 0.160273
Internal energy at 0 K (Hartree): -382.145587
Internal energy at 298.15 K (Hartree): -382.136703
Enthalpy at 298.15 K (Hartree): -382.135759
Free energy at 298.15 K (Hartree): -382.178638
Heat capacity at 298.15 K (cal/mol K): 34.016
Atomization energy at 0 K (kcal/mol): -1912.478632079
Atomization energy at 298.15 K (kcal/mol): -1923.7907368221
Atomization enthalpy at 298.15 K (kcal/mol): -1934.45964484
Atomization free energy at 298.15 K (kcal/mol): -1783.603343695