Molecule SMILES: OC(C=O)C1NC1C=O
Rotational constants A, B, C (GHz): 3.56302, 0.99377, 0.87235
Dipole moment mu (Debye): 4.4221
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1291.4758
Zero-point vibrational energy (Hartree): 0.121729
Internal energy at 0 K (Hartree): -475.000009
Internal energy at 298.15 K (Hartree): -474.991001
Enthalpy at 298.15 K (Hartree): -474.990057
Free energy at 298.15 K (Hartree): -475.035008
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -1560.38897976
Atomization energy at 298.15 K (kcal/mol): -1568.956360137
Atomization enthalpy at 298.15 K (kcal/mol): -1577.84628014
Atomization free energy at 298.15 K (kcal/mol): -1452.332557469