Molecule SMILES: Cc1cc[nH]c1N(C)C
Rotational constants A, B, C (GHz): 2.44971, 1.36099, 1.06892
Dipole moment mu (Debye): 2.117
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1245.3541
Zero-point vibrational energy (Hartree): 0.182219
Internal energy at 0 K (Hartree): -383.297037
Internal energy at 298.15 K (Hartree): -383.287145
Enthalpy at 298.15 K (Hartree): -383.286201
Free energy at 298.15 K (Hartree): -383.332098
Heat capacity at 298.15 K (cal/mol K): 36.323
Atomization energy at 0 K (kcal/mol): -2007.172250215
Atomization energy at 298.15 K (kcal/mol): -2019.6289313741
Atomization enthalpy at 298.15 K (kcal/mol): -2031.483831402
Atomization free energy at 298.15 K (kcal/mol): -1866.187293149