Molecule SMILES: OC1CC1N(C=O)C=O
Rotational constants A, B, C (GHz): 2.66984, 1.28108, 0.97799
Dipole moment mu (Debye): 7.0539
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1185.7667
Zero-point vibrational energy (Hartree): 0.122072
Internal energy at 0 K (Hartree): -475.029039
Internal energy at 298.15 K (Hartree): -475.019978
Enthalpy at 298.15 K (Hartree): -475.019034
Free energy at 298.15 K (Hartree): -475.063333
Heat capacity at 298.15 K (cal/mol K): 31.978
Atomization energy at 0 K (kcal/mol): -1578.6055660301
Atomization energy at 298.15 K (kcal/mol): -1587.13968843
Atomization enthalpy at 298.15 K (kcal/mol): -1596.029608433
Atomization free energy at 298.15 K (kcal/mol): -1470.106749894