Molecule SMILES: Cc1c(cccc1N)N
Rotational constants A, B, C (GHz): 2.25634, 1.79165, 1.00791
Dipole moment mu (Debye): 2.1902
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1168.2921
Zero-point vibrational energy (Hartree): 0.161606
Internal energy at 0 K (Hartree): -382.144366
Internal energy at 298.15 K (Hartree): -382.135685
Enthalpy at 298.15 K (Hartree): -382.134741
Free energy at 298.15 K (Hartree): -382.176932
Heat capacity at 298.15 K (cal/mol K): 34.591
Atomization energy at 0 K (kcal/mol): -1911.71244359
Atomization energy at 298.15 K (kcal/mol): -1923.1519326601
Atomization enthalpy at 298.15 K (kcal/mol): -1933.820840678
Atomization free energy at 298.15 K (kcal/mol): -1782.5328133411