Molecule SMILES: CC(C)c1ccn[nH]1
Rotational constants A, B, C (GHz): 4.34821, 1.36193, 1.34063
Dipole moment mu (Debye): 2.7241
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1017.947
Zero-point vibrational energy (Hartree): 0.155449
Internal energy at 0 K (Hartree): -344.017236
Internal energy at 298.15 K (Hartree): -344.009187
Enthalpy at 298.15 K (Hartree): -344.008243
Free energy at 298.15 K (Hartree): -344.050427
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1735.7852753681
Atomization energy at 298.15 K (kcal/mol): -1746.7321698731
Atomization enthalpy at 298.15 K (kcal/mol): -1756.808709395
Atomization free energy at 298.15 K (kcal/mol): -1616.1249566491