Molecule SMILES: OC1(CNC1=O)C=O
Rotational constants A, B, C (GHz): 3.25995, 1.7531, 1.56526
Dipole moment mu (Debye): 4.3324
Isotropic polarizability alpha (Bohr^3): 56.68
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 837.2513
Zero-point vibrational energy (Hartree): 0.094379
Internal energy at 0 K (Hartree): -435.75696
Internal energy at 298.15 K (Hartree): -435.749508
Enthalpy at 298.15 K (Hartree): -435.748564
Free energy at 298.15 K (Hartree): -435.788835
Heat capacity at 298.15 K (cal/mol K): 26.748
Atomization energy at 0 K (kcal/mol): -1312.064215681
Atomization energy at 298.15 K (kcal/mol): -1318.941714321
Atomization enthalpy at 298.15 K (kcal/mol): -1326.053273818
Atomization free energy at 298.15 K (kcal/mol): -1224.545535451