Molecule SMILES: OCC12NCC1(O)C2O
Rotational constants A, B, C (GHz): 2.2286, 1.4878, 1.14573
Dipole moment mu (Debye): 3.8295
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1120.9895
Zero-point vibrational energy (Hartree): 0.146782
Internal energy at 0 K (Hartree): -476.151111
Internal energy at 298.15 K (Hartree): -476.142044
Enthalpy at 298.15 K (Hartree): -476.141099
Free energy at 298.15 K (Hartree): -476.184831
Heat capacity at 298.15 K (cal/mol K): 34.135
Atomization energy at 0 K (kcal/mol): -1654.8642247641
Atomization energy at 298.15 K (kcal/mol): -1665.1716875981
Atomization enthalpy at 298.15 K (kcal/mol): -1675.246972102
Atomization free energy at 298.15 K (kcal/mol): -1532.63425669