Molecule SMILES: OCC1C2N1CC21CN1
Rotational constants A, B, C (GHz): 4.94964, 0.9092, 0.85773
Dipole moment mu (Debye): 2.0958
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1373.5628
Zero-point vibrational energy (Hartree): 0.159999
Internal energy at 0 K (Hartree): -419.119983
Internal energy at 298.15 K (Hartree): -419.111696
Enthalpy at 298.15 K (Hartree): -419.110751
Free energy at 298.15 K (Hartree): -419.153098
Heat capacity at 298.15 K (cal/mol K): 31.819
Atomization energy at 0 K (kcal/mol): -1759.73603888
Atomization energy at 298.15 K (kcal/mol): -1771.4221389871
Atomization enthalpy at 298.15 K (kcal/mol): -1782.090419496
Atomization free energy at 298.15 K (kcal/mol): -1630.6448874001