Molecule SMILES: CC12OC1C(O)C2C=O
Rotational constants A, B, C (GHz): 2.48842, 1.62983, 1.25867
Dipole moment mu (Debye): 4.3137
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1037.8423
Zero-point vibrational energy (Hartree): 0.133448
Internal energy at 0 K (Hartree): -458.93373
Internal energy at 298.15 K (Hartree): -458.925148
Enthalpy at 298.15 K (Hartree): -458.924204
Free energy at 298.15 K (Hartree): -458.966821
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1667.4024820931
Atomization energy at 298.15 K (kcal/mol): -1677.1263615571
Atomization enthalpy at 298.15 K (kcal/mol): -1686.609277565
Atomization free energy at 298.15 K (kcal/mol): -1551.7713986631