Molecule SMILES: OC1C(=O)NC=C1C=O
Rotational constants A, B, C (GHz): 3.2583, 1.29507, 0.97239
Dipole moment mu (Debye): 4.874
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1125.5766
Zero-point vibrational energy (Hartree): 0.100462
Internal energy at 0 K (Hartree): -473.869398
Internal energy at 298.15 K (Hartree): -473.861239
Enthalpy at 298.15 K (Hartree): -473.860294
Free energy at 298.15 K (Hartree): -473.902549
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1478.772021675
Atomization energy at 298.15 K (kcal/mol): -1486.095051705
Atomization enthalpy at 298.15 K (kcal/mol): -1493.798352189
Atomization free energy at 298.15 K (kcal/mol): -1382.9269245241