Molecule SMILES: CC12CC1OCC(=O)O2
Rotational constants A, B, C (GHz): 2.65663, 1.63381, 1.21539
Dipole moment mu (Debye): 3.7589
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1040.2973
Zero-point vibrational energy (Hartree): 0.135417
Internal energy at 0 K (Hartree): -458.977877
Internal energy at 298.15 K (Hartree): -458.969998
Enthalpy at 298.15 K (Hartree): -458.969054
Free energy at 298.15 K (Hartree): -459.010193
Heat capacity at 298.15 K (cal/mol K): 30.29
Atomization energy at 0 K (kcal/mol): -1695.1051219161
Atomization energy at 298.15 K (kcal/mol): -1705.270140207
Atomization enthalpy at 298.15 K (kcal/mol): -1714.7530562151
Atomization free energy at 298.15 K (kcal/mol): -1578.9877190111