Molecule SMILES: CC(C)c1ccc([nH]1)N
Rotational constants A, B, C (GHz): 3.65842, 0.9946, 0.84049
Dipole moment mu (Debye): 1.4186
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.1763
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1438.6394
Zero-point vibrational energy (Hartree): 0.183228
Internal energy at 0 K (Hartree): -383.313721
Internal energy at 298.15 K (Hartree): -383.303899
Enthalpy at 298.15 K (Hartree): -383.302955
Free energy at 298.15 K (Hartree): -383.348642
Heat capacity at 298.15 K (cal/mol K): 36.77
Atomization energy at 0 K (kcal/mol): -2017.641610371
Atomization energy at 298.15 K (kcal/mol): -2030.1422171601
Atomization enthalpy at 298.15 K (kcal/mol): -2041.997117188
Atomization free energy at 298.15 K (kcal/mol): -1876.5688020451