Molecule SMILES: CCN(C=O)C(=O)CO
Rotational constants A, B, C (GHz): 2.13184, 1.32133, 0.87598
Dipole moment mu (Debye): 4.2846
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1319.6094
Zero-point vibrational energy (Hartree): 0.145682
Internal energy at 0 K (Hartree): -476.273876
Internal energy at 298.15 K (Hartree): -476.264091
Enthalpy at 298.15 K (Hartree): -476.263147
Free energy at 298.15 K (Hartree): -476.308962
Heat capacity at 298.15 K (cal/mol K): 34.564
Atomization energy at 0 K (kcal/mol): -1731.900367149
Atomization energy at 298.15 K (kcal/mol): -1741.757278521
Atomization enthalpy at 298.15 K (kcal/mol): -1751.833190534
Atomization free energy at 298.15 K (kcal/mol): -1610.527576369