Molecule SMILES: CC12COC1C2(O)CO
Rotational constants A, B, C (GHz): 2.56717, 1.40278, 1.1169
Dipole moment mu (Debye): 2.253
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1146.7986
Zero-point vibrational energy (Hartree): 0.157638
Internal energy at 0 K (Hartree): -460.109466
Internal energy at 298.15 K (Hartree): -460.100383
Enthalpy at 298.15 K (Hartree): -460.099439
Free energy at 298.15 K (Hartree): -460.142905
Heat capacity at 298.15 K (cal/mol K): 34.445
Atomization energy at 0 K (kcal/mol): -1777.3357838031
Atomization energy at 298.15 K (kcal/mol): -1788.5223867461
Atomization enthalpy at 298.15 K (kcal/mol): -1799.191294764
Atomization free energy at 298.15 K (kcal/mol): -1648.552111733