Molecule SMILES: CC(C)n1ccc(c1)N
Rotational constants A, B, C (GHz): 3.87922, 0.93361, 0.90163
Dipole moment mu (Debye): 1.9574
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.1695
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1421.8359
Zero-point vibrational energy (Hartree): 0.182966
Internal energy at 0 K (Hartree): -383.305716
Internal energy at 298.15 K (Hartree): -383.295987
Enthalpy at 298.15 K (Hartree): -383.295043
Free energy at 298.15 K (Hartree): -383.340876
Heat capacity at 298.15 K (cal/mol K): 36.628
Atomization energy at 0 K (kcal/mol): -2012.6184008261
Atomization energy at 298.15 K (kcal/mol): -2025.1773659521
Atomization enthalpy at 298.15 K (kcal/mol): -2037.03226598
Atomization free energy at 298.15 K (kcal/mol): -1871.695567151