Molecule SMILES: OC1C2N(C=O)C1C2=O
Rotational constants A, B, C (GHz): 3.21793, 1.4003, 1.15163
Dipole moment mu (Debye): 1.4216
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1019.795
Zero-point vibrational energy (Hartree): 0.099258
Internal energy at 0 K (Hartree): -473.766236
Internal energy at 298.15 K (Hartree): -473.758551
Enthalpy at 298.15 K (Hartree): -473.757606
Free energy at 298.15 K (Hartree): -473.798509
Heat capacity at 298.15 K (cal/mol K): 28.554
Atomization energy at 0 K (kcal/mol): -1414.036938217
Atomization energy at 298.15 K (kcal/mol): -1421.657407513
Atomization enthalpy at 298.15 K (kcal/mol): -1429.360707997
Atomization free energy at 298.15 K (kcal/mol): -1317.640888164