Molecule SMILES: CC(C)n1ccc(n1)N
Rotational constants A, B, C (GHz): 3.75163, 1.04757, 0.90838
Dipole moment mu (Debye): 1.7204
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1352.4505
Zero-point vibrational energy (Hartree): 0.172062
Internal energy at 0 K (Hartree): -399.359783
Internal energy at 298.15 K (Hartree): -399.35049
Enthalpy at 298.15 K (Hartree): -399.349546
Free energy at 298.15 K (Hartree): -399.394337
Heat capacity at 298.15 K (cal/mol K): 34.971
Atomization energy at 0 K (kcal/mol): -1897.941758585
Atomization energy at 298.15 K (kcal/mol): -1909.885137382
Atomization enthalpy at 298.15 K (kcal/mol): -1921.147041405
Atomization free energy at 298.15 K (kcal/mol): -1763.016028423