Molecule SMILES: Cc1ccc([nH]1)N(C)C
Rotational constants A, B, C (GHz): 3.78967, 1.02294, 0.86657
Dipole moment mu (Debye): 1.6589
Isotropic polarizability alpha (Bohr^3): 89.15
HOMO energy (Hartree): -0.1693
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1418.5079
Zero-point vibrational energy (Hartree): 0.182474
Internal energy at 0 K (Hartree): -383.300797
Internal energy at 298.15 K (Hartree): -383.290964
Enthalpy at 298.15 K (Hartree): -383.29002
Free energy at 298.15 K (Hartree): -383.335654
Heat capacity at 298.15 K (cal/mol K): 36.227
Atomization energy at 0 K (kcal/mol): -2009.531684055
Atomization energy at 298.15 K (kcal/mol): -2022.025388245
Atomization enthalpy at 298.15 K (kcal/mol): -2033.880288273
Atomization free energy at 298.15 K (kcal/mol): -1868.418715153