Molecule SMILES: OC1CN(C=O)C1=O
Rotational constants A, B, C (GHz): 4.2226, 1.52376, 1.18886
Dipole moment mu (Debye): 4.4768
Isotropic polarizability alpha (Bohr^3): 57.51
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 944.2394
Zero-point vibrational energy (Hartree): 0.094346
Internal energy at 0 K (Hartree): -435.763251
Internal energy at 298.15 K (Hartree): -435.75549
Enthalpy at 298.15 K (Hartree): -435.754546
Free energy at 298.15 K (Hartree): -435.795928
Heat capacity at 298.15 K (cal/mol K): 26.4
Atomization energy at 0 K (kcal/mol): -1316.0118748001
Atomization energy at 298.15 K (kcal/mol): -1322.695473159
Atomization enthalpy at 298.15 K (kcal/mol): -1329.807032656
Atomization free energy at 298.15 K (kcal/mol): -1228.996456788