Molecule SMILES: CC12OC(C3OC13)C2=O
Rotational constants A, B, C (GHz): 2.65016, 1.90366, 1.46504
Dipole moment mu (Debye): 1.3932
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 905.1649
Zero-point vibrational energy (Hartree): 0.111431
Internal energy at 0 K (Hartree): -457.715016
Internal energy at 298.15 K (Hartree): -457.707815
Enthalpy at 298.15 K (Hartree): -457.70687
Free energy at 298.15 K (Hartree): -457.746565
Heat capacity at 298.15 K (cal/mol K): 27.815
Atomization energy at 0 K (kcal/mol): -1530.5000985811
Atomization energy at 298.15 K (kcal/mol): -1539.313462486
Atomization enthalpy at 298.15 K (kcal/mol): -1547.609758975
Atomization free energy at 298.15 K (kcal/mol): -1427.272358045