Molecule SMILES: c1c(cnoc1=O)C=O
Rotational constants A, B, C (GHz): 3.95625, 1.17035, 0.90317
Dipole moment mu (Debye): 3.1292
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.1269
HOMO-LUMO gap (Hartree): 0.1531
Electronic spatial extent r2 (Bohr^2): 1153.1424
Zero-point vibrational energy (Hartree): 0.076735
Internal energy at 0 K (Hartree): -472.631788
Internal energy at 298.15 K (Hartree): -472.624567
Enthalpy at 298.15 K (Hartree): -472.623622
Free energy at 298.15 K (Hartree): -472.66401
Heat capacity at 298.15 K (cal/mol K): 25.869
Atomization energy at 0 K (kcal/mol): -1330.0122280991
Atomization energy at 298.15 K (kcal/mol): -1336.1467560831
Atomization enthalpy at 298.15 K (kcal/mol): -1342.6640645571
Atomization free energy at 298.15 K (kcal/mol): -1246.955136859