Molecule SMILES: CCc1c(cccn1)N
Rotational constants A, B, C (GHz): 2.6287, 1.47371, 1.02133
Dipole moment mu (Debye): 2.8597
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1196.3251
Zero-point vibrational energy (Hartree): 0.161523
Internal energy at 0 K (Hartree): -382.139574
Internal energy at 298.15 K (Hartree): -382.131055
Enthalpy at 298.15 K (Hartree): -382.130111
Free energy at 298.15 K (Hartree): -382.172626
Heat capacity at 298.15 K (cal/mol K): 32.801
Atomization energy at 0 K (kcal/mol): -1908.705420462
Atomization energy at 298.15 K (kcal/mol): -1920.2465659901
Atomization enthalpy at 298.15 K (kcal/mol): -1930.915474008
Atomization free energy at 298.15 K (kcal/mol): -1779.830759587