Molecule SMILES: COCc1c[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 6.35573, 0.78011, 0.70096
Dipole moment mu (Debye): 4.2866
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1557.7394
Zero-point vibrational energy (Hartree): 0.136
Internal energy at 0 K (Hartree): -455.188338
Internal energy at 298.15 K (Hartree): -455.179147
Enthalpy at 298.15 K (Hartree): -455.178203
Free energy at 298.15 K (Hartree): -455.223415
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1666.296183726
Atomization energy at 298.15 K (kcal/mol): -1675.6372827
Atomization enthalpy at 298.15 K (kcal/mol): -1685.120198708
Atomization free energy at 298.15 K (kcal/mol): -1551.551143004