Molecule SMILES: Cc1cc(no1)N(C)C
Rotational constants A, B, C (GHz): 4.11307, 1.04202, 0.84914
Dipole moment mu (Debye): 3.0907
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1384.4385
Zero-point vibrational energy (Hartree): 0.158315
Internal energy at 0 K (Hartree): -419.20576
Internal energy at 298.15 K (Hartree): -419.196185
Enthalpy at 298.15 K (Hartree): -419.195241
Free energy at 298.15 K (Hartree): -419.240525
Heat capacity at 298.15 K (cal/mol K): 33.978
Atomization energy at 0 K (kcal/mol): -1813.561878373
Atomization energy at 298.15 K (kcal/mol): -1824.439746888
Atomization enthalpy at 298.15 K (kcal/mol): -1835.108654906
Atomization free energy at 298.15 K (kcal/mol): -1685.506116743