Molecule SMILES: C1C2C3OCCC3CN12
Rotational constants A, B, C (GHz): 3.02363, 1.68228, 1.39726
Dipole moment mu (Debye): 1.6761
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 989.5071
Zero-point vibrational energy (Hartree): 0.17476
Internal energy at 0 K (Hartree): -403.131295
Internal energy at 298.15 K (Hartree): -403.124227
Enthalpy at 298.15 K (Hartree): -403.123282
Free energy at 298.15 K (Hartree): -403.162979
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1915.4385920321
Atomization energy at 298.15 K (kcal/mol): -1928.7788058631
Atomization enthalpy at 298.15 K (kcal/mol): -1940.040082377
Atomization free energy at 298.15 K (kcal/mol): -1779.072101206