Molecule SMILES: OC(C=O)C1=CON=C1
Rotational constants A, B, C (GHz): 3.91341, 1.0323, 0.93227
Dipole moment mu (Debye): 2.0632
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1207.2311
Zero-point vibrational energy (Hartree): 0.100217
Internal energy at 0 K (Hartree): -473.813445
Internal energy at 298.15 K (Hartree): -473.805663
Enthalpy at 298.15 K (Hartree): -473.804719
Free energy at 298.15 K (Hartree): -473.846902
Heat capacity at 298.15 K (cal/mol K): 27.747
Atomization energy at 0 K (kcal/mol): -1443.6610105981
Atomization energy at 298.15 K (kcal/mol): -1451.220611521
Atomization enthalpy at 298.15 K (kcal/mol): -1458.924539514
Atomization free energy at 298.15 K (kcal/mol): -1348.007931201