Molecule SMILES: Cn1ccc(c1)N(C)C
Rotational constants A, B, C (GHz): 3.77186, 1.05137, 0.84801
Dipole moment mu (Debye): 1.4769
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.1657
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1414.0267
Zero-point vibrational energy (Hartree): 0.182453
Internal energy at 0 K (Hartree): -383.28884
Internal energy at 298.15 K (Hartree): -383.278951
Enthalpy at 298.15 K (Hartree): -383.278007
Free energy at 298.15 K (Hartree): -383.324391
Heat capacity at 298.15 K (cal/mol K): 35.809
Atomization energy at 0 K (kcal/mol): -2002.028558942
Atomization energy at 298.15 K (kcal/mol): -2014.487122628
Atomization enthalpy at 298.15 K (kcal/mol): -2026.342022656
Atomization free energy at 298.15 K (kcal/mol): -1861.351081286