Molecule SMILES: O=CC1OC2C1NC2=O
Rotational constants A, B, C (GHz): 2.81214, 1.51721, 1.34886
Dipole moment mu (Debye): 5.7696
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 963.3647
Zero-point vibrational energy (Hartree): 0.100067
Internal energy at 0 K (Hartree): -473.806896
Internal energy at 298.15 K (Hartree): -473.799365
Enthalpy at 298.15 K (Hartree): -473.798421
Free energy at 298.15 K (Hartree): -473.839701
Heat capacity at 298.15 K (cal/mol K): 27.171
Atomization energy at 0 K (kcal/mol): -1439.5514541571
Atomization energy at 298.15 K (kcal/mol): -1447.2685598391
Atomization enthalpy at 298.15 K (kcal/mol): -1454.972487832
Atomization free energy at 298.15 K (kcal/mol): -1343.489238892