Molecule SMILES: CC12COC1C(=O)O2
Rotational constants A, B, C (GHz): 3.42365, 2.14975, 1.60115
Dipole moment mu (Debye): 4.4305
Isotropic polarizability alpha (Bohr^3): 57.36
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 800.1754
Zero-point vibrational energy (Hartree): 0.106631
Internal energy at 0 K (Hartree): -419.674161
Internal energy at 298.15 K (Hartree): -419.667347
Enthalpy at 298.15 K (Hartree): -419.666403
Free energy at 298.15 K (Hartree): -419.705106
Heat capacity at 298.15 K (cal/mol K): 25.321
Atomization energy at 0 K (kcal/mol): -1408.7112693341
Atomization energy at 298.15 K (kcal/mol): -1416.878298969
Atomization enthalpy at 298.15 K (kcal/mol): -1424.582854471
Atomization free energy at 298.15 K (kcal/mol): -1314.231631767