Molecule SMILES: CN(C)c1ccc(o1)N
Rotational constants A, B, C (GHz): 3.38277, 1.07707, 0.97908
Dipole moment mu (Debye): 1.6209
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1299.8426
Zero-point vibrational energy (Hartree): 0.158808
Internal energy at 0 K (Hartree): -419.220299
Internal energy at 298.15 K (Hartree): -419.210801
Enthalpy at 298.15 K (Hartree): -419.209857
Free energy at 298.15 K (Hartree): -419.25494
Heat capacity at 298.15 K (cal/mol K): 34.76
Atomization energy at 0 K (kcal/mol): -1822.6852317241
Atomization energy at 298.15 K (kcal/mol): -1833.6114184321
Atomization enthalpy at 298.15 K (kcal/mol): -1844.28032645
Atomization free energy at 298.15 K (kcal/mol): -1694.551658978