Molecule SMILES: c1coc(=O)c(=O)[nH]1
Rotational constants A, B, C (GHz): 3.28647, 2.54423, 1.43405
Dipole moment mu (Debye): 6.1168
Isotropic polarizability alpha (Bohr^3): 55.61
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 769.0111
Zero-point vibrational energy (Hartree): 0.073325
Internal energy at 0 K (Hartree): -434.595758
Internal energy at 298.15 K (Hartree): -434.589516
Enthalpy at 298.15 K (Hartree): -434.588571
Free energy at 298.15 K (Hartree): -434.626381
Heat capacity at 298.15 K (cal/mol K): 23.026
Atomization energy at 0 K (kcal/mol): -1211.251129777
Atomization energy at 298.15 K (kcal/mol): -1217.110808819
Atomization enthalpy at 298.15 K (kcal/mol): -1223.035748797
Atomization free energy at 298.15 K (kcal/mol): -1136.317770051