Molecule SMILES: CCc1cc(cnc1)N
Rotational constants A, B, C (GHz): 2.99462, 1.16315, 0.89826
Dipole moment mu (Debye): 3.1066
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1332.4562
Zero-point vibrational energy (Hartree): 0.161431
Internal energy at 0 K (Hartree): -382.138693
Internal energy at 298.15 K (Hartree): -382.130072
Enthalpy at 298.15 K (Hartree): -382.129128
Free energy at 298.15 K (Hartree): -382.172257
Heat capacity at 298.15 K (cal/mol K): 32.844
Atomization energy at 0 K (kcal/mol): -1908.152585033
Atomization energy at 298.15 K (kcal/mol): -1919.629724643
Atomization enthalpy at 298.15 K (kcal/mol): -1930.298632661
Atomization free energy at 298.15 K (kcal/mol): -1779.599208766