Molecule SMILES: CC(C)c1cc[nH]c1N
Rotational constants A, B, C (GHz): 2.46665, 1.2528, 1.01891
Dipole moment mu (Debye): 1.1508
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1287.5065
Zero-point vibrational energy (Hartree): 0.183045
Internal energy at 0 K (Hartree): -383.312182
Internal energy at 298.15 K (Hartree): -383.302183
Enthalpy at 298.15 K (Hartree): -383.301239
Free energy at 298.15 K (Hartree): -383.348172
Heat capacity at 298.15 K (cal/mol K): 36.804
Atomization energy at 0 K (kcal/mol): -2016.67587402
Atomization energy at 298.15 K (kcal/mol): -2029.0654117161
Atomization enthalpy at 298.15 K (kcal/mol): -2040.920311744
Atomization free energy at 298.15 K (kcal/mol): -1876.273872815