Molecule SMILES: OCC12NC1C(O)C2O
Rotational constants A, B, C (GHz): 2.9758, 1.29325, 1.07295
Dipole moment mu (Debye): 3.2077
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1141.1179
Zero-point vibrational energy (Hartree): 0.147197
Internal energy at 0 K (Hartree): -476.161438
Internal energy at 298.15 K (Hartree): -476.152553
Enthalpy at 298.15 K (Hartree): -476.151609
Free energy at 298.15 K (Hartree): -476.195217
Heat capacity at 298.15 K (cal/mol K): 33.303
Atomization energy at 0 K (kcal/mol): -1661.344510207
Atomization energy at 298.15 K (kcal/mol): -1671.766179679
Atomization enthalpy at 298.15 K (kcal/mol): -1681.842091692
Atomization free energy at 298.15 K (kcal/mol): -1539.151565164