Molecule SMILES: c1conc(c1=O)C=O
Rotational constants A, B, C (GHz): 2.75592, 1.5885, 1.00768
Dipole moment mu (Debye): 4.2927
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.1048
HOMO-LUMO gap (Hartree): 0.1507
Electronic spatial extent r2 (Bohr^2): 1055.2654
Zero-point vibrational energy (Hartree): 0.076682
Internal energy at 0 K (Hartree): -472.611342
Internal energy at 298.15 K (Hartree): -472.604009
Enthalpy at 298.15 K (Hartree): -472.603064
Free energy at 298.15 K (Hartree): -472.643993
Heat capacity at 298.15 K (cal/mol K): 25.981
Atomization energy at 0 K (kcal/mol): -1317.182179085
Atomization energy at 298.15 K (kcal/mol): -1323.246426061
Atomization enthalpy at 298.15 K (kcal/mol): -1329.763734535
Atomization free energy at 298.15 K (kcal/mol): -1234.394289206