Molecule SMILES: OCC12NC(C1O)C2O
Rotational constants A, B, C (GHz): 2.00378, 1.56389, 1.16102
Dipole moment mu (Debye): 2.158
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1118.6381
Zero-point vibrational energy (Hartree): 0.147233
Internal energy at 0 K (Hartree): -476.137917
Internal energy at 298.15 K (Hartree): -476.129137
Enthalpy at 298.15 K (Hartree): -476.128193
Free energy at 298.15 K (Hartree): -476.171472
Heat capacity at 298.15 K (cal/mol K): 33.32
Atomization energy at 0 K (kcal/mol): -1646.5848710181
Atomization energy at 298.15 K (kcal/mol): -1657.072428935
Atomization enthalpy at 298.15 K (kcal/mol): -1667.148340948
Atomization free energy at 298.15 K (kcal/mol): -1524.251363959