Molecule SMILES: CCc1cc([nH]c1C)N
Rotational constants A, B, C (GHz): 2.44532, 1.20692, 0.86319
Dipole moment mu (Debye): 1.5619
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1407.0898
Zero-point vibrational energy (Hartree): 0.182631
Internal energy at 0 K (Hartree): -383.317788
Internal energy at 298.15 K (Hartree): -383.307499
Enthalpy at 298.15 K (Hartree): -383.306555
Free energy at 298.15 K (Hartree): -383.353548
Heat capacity at 298.15 K (cal/mol K): 37.36
Atomization energy at 0 K (kcal/mol): -2020.193689474
Atomization energy at 298.15 K (kcal/mol): -2032.4012495601
Atomization enthalpy at 298.15 K (kcal/mol): -2044.256149588
Atomization free energy at 298.15 K (kcal/mol): -1879.6473611991