Molecule SMILES: c1c(nco1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.59358, 1.05803, 0.85996
Dipole moment mu (Debye): 4.9417
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.1452
Electronic spatial extent r2 (Bohr^2): 1205.0918
Zero-point vibrational energy (Hartree): 0.077112
Internal energy at 0 K (Hartree): -472.658863
Internal energy at 298.15 K (Hartree): -472.651372
Enthalpy at 298.15 K (Hartree): -472.650428
Free energy at 298.15 K (Hartree): -472.692141
Heat capacity at 298.15 K (cal/mol K): 25.597
Atomization energy at 0 K (kcal/mol): -1347.0020342741
Atomization energy at 298.15 K (kcal/mol): -1352.967134828
Atomization enthalpy at 298.15 K (kcal/mol): -1359.485070811
Atomization free energy at 298.15 K (kcal/mol): -1264.607592538