Molecule SMILES: c1c(onn1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.64648, 1.0703, 0.86992
Dipole moment mu (Debye): 0.9108
Isotropic polarizability alpha (Bohr^3): 60.77
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.1367
HOMO-LUMO gap (Hartree): 0.1419
Electronic spatial extent r2 (Bohr^2): 1178.0193
Zero-point vibrational energy (Hartree): 0.063697
Internal energy at 0 K (Hartree): -488.657603
Internal energy at 298.15 K (Hartree): -488.65004
Enthalpy at 298.15 K (Hartree): -488.649096
Free energy at 298.15 K (Hartree): -488.691024
Heat capacity at 298.15 K (cal/mol K): 25.439
Atomization energy at 0 K (kcal/mol): -1197.6072015901
Atomization energy at 298.15 K (kcal/mol): -1202.637941243
Atomization enthalpy at 298.15 K (kcal/mol): -1208.562881221
Atomization free energy at 298.15 K (kcal/mol): -1121.6798676081