Molecule SMILES: OC1C2NC1C(O)C2O
Rotational constants A, B, C (GHz): 2.60824, 1.46222, 1.36073
Dipole moment mu (Debye): 3.5651
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1022.1235
Zero-point vibrational energy (Hartree): 0.149416
Internal energy at 0 K (Hartree): -476.179388
Internal energy at 298.15 K (Hartree): -476.171545
Enthalpy at 298.15 K (Hartree): -476.170601
Free energy at 298.15 K (Hartree): -476.211422
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1672.6082967571
Atomization energy at 298.15 K (kcal/mol): -1683.683830607
Atomization enthalpy at 298.15 K (kcal/mol): -1693.75974262
Atomization free energy at 298.15 K (kcal/mol): -1549.320348509