Molecule SMILES: Cc1cc([nH]c1)N(C)C
Rotational constants A, B, C (GHz): 3.70861, 1.01745, 0.86103
Dipole moment mu (Debye): 1.6175
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.172
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1426.6431
Zero-point vibrational energy (Hartree): 0.182424
Internal energy at 0 K (Hartree): -383.298946
Internal energy at 298.15 K (Hartree): -383.289071
Enthalpy at 298.15 K (Hartree): -383.288127
Free energy at 298.15 K (Hartree): -383.333819
Heat capacity at 298.15 K (cal/mol K): 36.396
Atomization energy at 0 K (kcal/mol): -2008.370164896
Atomization energy at 298.15 K (kcal/mol): -2020.837513708
Atomization enthalpy at 298.15 K (kcal/mol): -2032.692413736
Atomization free energy at 298.15 K (kcal/mol): -1867.267236138