Molecule SMILES: CC12OC(C=O)C1C2O
Rotational constants A, B, C (GHz): 3.22268, 1.33958, 1.14698
Dipole moment mu (Debye): 2.7087
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1094.4858
Zero-point vibrational energy (Hartree): 0.132967
Internal energy at 0 K (Hartree): -458.921283
Internal energy at 298.15 K (Hartree): -458.912508
Enthalpy at 298.15 K (Hartree): -458.911564
Free energy at 298.15 K (Hartree): -458.954742
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -1659.5918775701
Atomization energy at 298.15 K (kcal/mol): -1669.194647797
Atomization enthalpy at 298.15 K (kcal/mol): -1678.677563805
Atomization free energy at 298.15 K (kcal/mol): -1544.1917174521