Molecule SMILES: CN(C)c1ncco1
Rotational constants A, B, C (GHz): 4.65096, 1.70734, 1.27423
Dipole moment mu (Debye): 1.8192
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 939.9648
Zero-point vibrational energy (Hartree): 0.131296
Internal energy at 0 K (Hartree): -379.947201
Internal energy at 298.15 K (Hartree): -379.939322
Enthalpy at 298.15 K (Hartree): -379.938378
Free energy at 298.15 K (Hartree): -379.979686
Heat capacity at 298.15 K (cal/mol K): 27.883
Atomization energy at 0 K (kcal/mol): -1555.504449704
Atomization energy at 298.15 K (kcal/mol): -1564.780287742
Atomization enthalpy at 298.15 K (kcal/mol): -1573.670835254
Atomization free energy at 298.15 K (kcal/mol): -1448.516047731