Molecule SMILES: Cn1cccc1N(C)C
Rotational constants A, B, C (GHz): 2.58788, 1.42161, 1.06967
Dipole moment mu (Debye): 1.6691
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.1823
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1216.1705
Zero-point vibrational energy (Hartree): 0.182752
Internal energy at 0 K (Hartree): -383.29061
Internal energy at 298.15 K (Hartree): -383.280987
Enthalpy at 298.15 K (Hartree): -383.280043
Free energy at 298.15 K (Hartree): -383.325161
Heat capacity at 298.15 K (cal/mol K): 35.442
Atomization energy at 0 K (kcal/mol): -2003.1392498721
Atomization energy at 298.15 K (kcal/mol): -2015.764730952
Atomization enthalpy at 298.15 K (kcal/mol): -2027.61963098
Atomization free energy at 298.15 K (kcal/mol): -1861.834263216