Molecule SMILES: C1=C(C(=O)C(=O)N1)CO
Rotational constants A, B, C (GHz): 3.466, 1.18262, 0.88661
Dipole moment mu (Debye): 5.1595
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1463
Electronic spatial extent r2 (Bohr^2): 1207.7373
Zero-point vibrational energy (Hartree): 0.100276
Internal energy at 0 K (Hartree): -473.865809
Internal energy at 298.15 K (Hartree): -473.85724
Enthalpy at 298.15 K (Hartree): -473.856296
Free energy at 298.15 K (Hartree): -473.899839
Heat capacity at 298.15 K (cal/mol K): 30
Atomization energy at 0 K (kcal/mol): -1476.5198918741
Atomization energy at 298.15 K (kcal/mol): -1483.5856432141
Atomization enthalpy at 298.15 K (kcal/mol): -1491.289571207
Atomization free energy at 298.15 K (kcal/mol): -1381.226375134