Molecule SMILES: CC12OC(C1O)C2C=O
Rotational constants A, B, C (GHz): 2.44964, 1.4299, 1.24315
Dipole moment mu (Debye): 2.6325
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1075.981
Zero-point vibrational energy (Hartree): 0.133366
Internal energy at 0 K (Hartree): -458.902763
Internal energy at 298.15 K (Hartree): -458.894217
Enthalpy at 298.15 K (Hartree): -458.893273
Free energy at 298.15 K (Hartree): -458.936157
Heat capacity at 298.15 K (cal/mol K): 31.821
Atomization energy at 0 K (kcal/mol): -1647.9704108901
Atomization energy at 298.15 K (kcal/mol): -1657.716880678
Atomization enthalpy at 298.15 K (kcal/mol): -1667.199796686
Atomization free energy at 298.15 K (kcal/mol): -1532.5294626871