Molecule SMILES: CC12OC(C1O)C2=O
Rotational constants A, B, C (GHz): 3.28095, 2.02585, 1.60157
Dipole moment mu (Debye): 1.5288
Isotropic polarizability alpha (Bohr^3): 58.35
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 812.2905
Zero-point vibrational energy (Hartree): 0.105067
Internal energy at 0 K (Hartree): -419.618876
Internal energy at 298.15 K (Hartree): -419.611554
Enthalpy at 298.15 K (Hartree): -419.61061
Free energy at 298.15 K (Hartree): -419.650264
Heat capacity at 298.15 K (cal/mol K): 27.296
Atomization energy at 0 K (kcal/mol): -1374.0194342691
Atomization energy at 298.15 K (kcal/mol): -1381.8676893321
Atomization enthalpy at 298.15 K (kcal/mol): -1389.572244834
Atomization free energy at 298.15 K (kcal/mol): -1279.8177831891