Molecule SMILES: C(CN(C=O)C=O)C=O
Rotational constants A, B, C (GHz): 3.65541, 0.73252, 0.64063
Dipole moment mu (Debye): 3.9422
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1641.0001
Zero-point vibrational energy (Hartree): 0.120955
Internal energy at 0 K (Hartree): -475.060952
Internal energy at 298.15 K (Hartree): -475.051197
Enthalpy at 298.15 K (Hartree): -475.050252
Free energy at 298.15 K (Hartree): -475.097762
Heat capacity at 298.15 K (cal/mol K): 32.009
Atomization energy at 0 K (kcal/mol): -1598.631260747
Atomization energy at 298.15 K (kcal/mol): -1606.729891901
Atomization enthalpy at 298.15 K (kcal/mol): -1615.619184395
Atomization free energy at 298.15 K (kcal/mol): -1491.711257255