Molecule SMILES: CC1OC1C(=O)C(N)=O
Rotational constants A, B, C (GHz): 3.19005, 1.05743, 0.94968
Dipole moment mu (Debye): 2.1988
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1268.2902
Zero-point vibrational energy (Hartree): 0.122213
Internal energy at 0 K (Hartree): -475.049326
Internal energy at 298.15 K (Hartree): -475.040099
Enthalpy at 298.15 K (Hartree): -475.039155
Free energy at 298.15 K (Hartree): -475.084
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1591.3358411131
Atomization energy at 298.15 K (kcal/mol): -1599.765797019
Atomization enthalpy at 298.15 K (kcal/mol): -1608.6557170221
Atomization free energy at 298.15 K (kcal/mol): -1483.075478397