Molecule SMILES: OCC12NC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.94695, 1.25199, 1.06265
Dipole moment mu (Debye): 4.1525
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1133.5183
Zero-point vibrational energy (Hartree): 0.122919
Internal energy at 0 K (Hartree): -474.972126
Internal energy at 298.15 K (Hartree): -474.963419
Enthalpy at 298.15 K (Hartree): -474.962475
Free energy at 298.15 K (Hartree): -475.00596
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1542.8921463131
Atomization energy at 298.15 K (kcal/mol): -1551.6484068991
Atomization enthalpy at 298.15 K (kcal/mol): -1560.538326902
Atomization free energy at 298.15 K (kcal/mol): -1434.104676037