Molecule SMILES: Cc1cc(on1)N(C)C
Rotational constants A, B, C (GHz): 4.07555, 1.05247, 0.85339
Dipole moment mu (Debye): 3.7108
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1379.3975
Zero-point vibrational energy (Hartree): 0.158227
Internal energy at 0 K (Hartree): -419.207444
Internal energy at 298.15 K (Hartree): -419.19782
Enthalpy at 298.15 K (Hartree): -419.196876
Free energy at 298.15 K (Hartree): -419.242172
Heat capacity at 298.15 K (cal/mol K): 34.149
Atomization energy at 0 K (kcal/mol): -1814.6186035291
Atomization energy at 298.15 K (kcal/mol): -1825.465724103
Atomization enthalpy at 298.15 K (kcal/mol): -1836.134632121
Atomization free energy at 298.15 K (kcal/mol): -1686.539624066