Molecule SMILES: Cc1ccn(n1)C(C)C
Rotational constants A, B, C (GHz): 3.74598, 0.97487, 0.93657
Dipole moment mu (Debye): 1.9761
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1404.3297
Zero-point vibrational energy (Hartree): 0.182412
Internal energy at 0 K (Hartree): -383.311703
Internal energy at 298.15 K (Hartree): -383.301982
Enthalpy at 298.15 K (Hartree): -383.301038
Free energy at 298.15 K (Hartree): -383.348472
Heat capacity at 298.15 K (cal/mol K): 35.355
Atomization energy at 0 K (kcal/mol): -2016.3752972091
Atomization energy at 298.15 K (kcal/mol): -2028.9392824071
Atomization enthalpy at 298.15 K (kcal/mol): -2040.794182435
Atomization free energy at 298.15 K (kcal/mol): -1876.4621255151