Molecule SMILES: C(CN(C=O)C=O)CO
Rotational constants A, B, C (GHz): 3.39791, 0.684, 0.61827
Dipole moment mu (Debye): 6.8403
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1768.2259
Zero-point vibrational energy (Hartree): 0.144908
Internal energy at 0 K (Hartree): -476.25001
Internal energy at 298.15 K (Hartree): -476.239675
Enthalpy at 298.15 K (Hartree): -476.238731
Free energy at 298.15 K (Hartree): -476.287201
Heat capacity at 298.15 K (cal/mol K): 34.523
Atomization energy at 0 K (kcal/mol): -1716.924237355
Atomization energy at 298.15 K (kcal/mol): -1726.436018777
Atomization enthalpy at 298.15 K (kcal/mol): -1736.51193079
Atomization free energy at 298.15 K (kcal/mol): -1596.87235302