Molecule SMILES: CN(C)c1ccoc1N
Rotational constants A, B, C (GHz): 2.63849, 1.32376, 1.066
Dipole moment mu (Debye): 1.3641
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1204.215
Zero-point vibrational energy (Hartree): 0.159237
Internal energy at 0 K (Hartree): -419.213871
Internal energy at 298.15 K (Hartree): -419.204614
Enthalpy at 298.15 K (Hartree): -419.20367
Free energy at 298.15 K (Hartree): -419.24802
Heat capacity at 298.15 K (cal/mol K): 34.433
Atomization energy at 0 K (kcal/mol): -1818.651603872
Atomization energy at 298.15 K (kcal/mol): -1829.729020249
Atomization enthalpy at 298.15 K (kcal/mol): -1840.397928267
Atomization free energy at 298.15 K (kcal/mol): -1690.209296698