Molecule SMILES: O=COC1CNC(=O)C1
Rotational constants A, B, C (GHz): 5.40721, 0.78992, 0.71385
Dipole moment mu (Debye): 3.0367
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1481.1726
Zero-point vibrational energy (Hartree): 0.124602
Internal energy at 0 K (Hartree): -475.088162
Internal energy at 298.15 K (Hartree): -475.079749
Enthalpy at 298.15 K (Hartree): -475.078805
Free energy at 298.15 K (Hartree): -475.122708
Heat capacity at 298.15 K (cal/mol K): 29.665
Atomization energy at 0 K (kcal/mol): -1615.7057806371
Atomization energy at 298.15 K (kcal/mol): -1624.646528869
Atomization enthalpy at 298.15 K (kcal/mol): -1633.536448872
Atomization free energy at 298.15 K (kcal/mol): -1507.3650967691