Molecule SMILES: CC(C)c1cccn1C
Rotational constants A, B, C (GHz): 2.49157, 1.3554, 1.0216
Dipole moment mu (Debye): 2.0115
Isotropic polarizability alpha (Bohr^3): 89.59
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1275.725
Zero-point vibrational energy (Hartree): 0.19434
Internal energy at 0 K (Hartree): -367.257426
Internal energy at 298.15 K (Hartree): -367.247634
Enthalpy at 298.15 K (Hartree): -367.24669
Free energy at 298.15 K (Hartree): -367.292277
Heat capacity at 298.15 K (cal/mol K): 36.387
Atomization energy at 0 K (kcal/mol): -2130.9201625601
Atomization energy at 298.15 K (kcal/mol): -2144.3287748721
Atomization enthalpy at 298.15 K (kcal/mol): -2156.776670905
Atomization free energy at 298.15 K (kcal/mol): -1983.4260546371