Molecule SMILES: CC(C)c1cc([nH]c1)N
Rotational constants A, B, C (GHz): 3.82911, 0.9581, 0.8185
Dipole moment mu (Debye): 1.6594
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1465.0208
Zero-point vibrational energy (Hartree): 0.183179
Internal energy at 0 K (Hartree): -383.311873
Internal energy at 298.15 K (Hartree): -383.302045
Enthalpy at 298.15 K (Hartree): -383.301101
Free energy at 298.15 K (Hartree): -383.346729
Heat capacity at 298.15 K (cal/mol K): 36.91
Atomization energy at 0 K (kcal/mol): -2016.481973739
Atomization energy at 298.15 K (kcal/mol): -2028.9788154741
Atomization enthalpy at 298.15 K (kcal/mol): -2040.833715502
Atomization free energy at 298.15 K (kcal/mol): -1875.368377328