Molecule SMILES: OC12C3N=CN(C13)C2=O
Rotational constants A, B, C (GHz): 2.66771, 2.15209, 1.48361
Dipole moment mu (Debye): 2.7418
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 842.9454
Zero-point vibrational energy (Hartree): 0.089464
Internal energy at 0 K (Hartree): -452.705624
Internal energy at 298.15 K (Hartree): -452.698911
Enthalpy at 298.15 K (Hartree): -452.697967
Free energy at 298.15 K (Hartree): -452.736604
Heat capacity at 298.15 K (cal/mol K): 25.966
Atomization energy at 0 K (kcal/mol): -1364.074044128
Atomization energy at 298.15 K (kcal/mol): -1371.4158994281
Atomization enthalpy at 298.15 K (kcal/mol): -1378.526831416
Atomization free energy at 298.15 K (kcal/mol): -1273.500022577