Molecule SMILES: OCC1NC1C(O)C=O
Rotational constants A, B, C (GHz): 3.95879, 0.79513, 0.71918
Dipole moment mu (Debye): 1.3053
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1539.2379
Zero-point vibrational energy (Hartree): 0.145449
Internal energy at 0 K (Hartree): -476.186297
Internal energy at 298.15 K (Hartree): -476.176534
Enthalpy at 298.15 K (Hartree): -476.17559
Free energy at 298.15 K (Hartree): -476.222103
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -1676.9437564381
Atomization energy at 298.15 K (kcal/mol): -1686.8144730081
Atomization enthalpy at 298.15 K (kcal/mol): -1696.890385021
Atomization free energy at 298.15 K (kcal/mol): -1556.022772138