Molecule SMILES: C1CC12COC(=O)O2
Rotational constants A, B, C (GHz): 4.91342, 1.67243, 1.40751
Dipole moment mu (Debye): 5.1272
Isotropic polarizability alpha (Bohr^3): 57.95
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 862.1624
Zero-point vibrational energy (Hartree): 0.107789
Internal energy at 0 K (Hartree): -419.711219
Internal energy at 298.15 K (Hartree): -419.704617
Enthalpy at 298.15 K (Hartree): -419.703673
Free energy at 298.15 K (Hartree): -419.742476
Heat capacity at 298.15 K (cal/mol K): 24.482
Atomization energy at 0 K (kcal/mol): -1431.9654978561
Atomization energy at 298.15 K (kcal/mol): -1440.265559399
Atomization enthalpy at 298.15 K (kcal/mol): -1447.970114901
Atomization free energy at 298.15 K (kcal/mol): -1337.681643097