Molecule SMILES: OC(C=O)C1CN1C=O
Rotational constants A, B, C (GHz): 3.22463, 0.9202, 0.90101
Dipole moment mu (Debye): 2.9669
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1328.9628
Zero-point vibrational energy (Hartree): 0.121667
Internal energy at 0 K (Hartree): -475.011872
Internal energy at 298.15 K (Hartree): -475.002837
Enthalpy at 298.15 K (Hartree): -475.001893
Free energy at 298.15 K (Hartree): -475.046728
Heat capacity at 298.15 K (cal/mol K): 31.511
Atomization energy at 0 K (kcal/mol): -1567.8331190271
Atomization energy at 298.15 K (kcal/mol): -1576.383556661
Atomization enthalpy at 298.15 K (kcal/mol): -1585.273476664
Atomization free energy at 298.15 K (kcal/mol): -1459.686962949