Molecule SMILES: CC(C)c1ccccn1
Rotational constants A, B, C (GHz): 3.40404, 1.10923, 1.0231
Dipole moment mu (Debye): 1.7009
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1279.8136
Zero-point vibrational energy (Hartree): 0.172497
Internal energy at 0 K (Hartree): -366.084926
Internal energy at 298.15 K (Hartree): -366.076293
Enthalpy at 298.15 K (Hartree): -366.075349
Free energy at 298.15 K (Hartree): -366.118987
Heat capacity at 298.15 K (cal/mol K): 32.594
Atomization energy at 0 K (kcal/mol): -2023.017479974
Atomization energy at 298.15 K (kcal/mol): -2035.3762697291
Atomization enthalpy at 298.15 K (kcal/mol): -2046.638173752
Atomization free energy at 298.15 K (kcal/mol): -1888.3986017131