Molecule SMILES: OC1C2CC3(COC13)O2
Rotational constants A, B, C (GHz): 2.81193, 1.80398, 1.38605
Dipole moment mu (Debye): 2.4671
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 944.0085
Zero-point vibrational energy (Hartree): 0.136617
Internal energy at 0 K (Hartree): -458.876235
Internal energy at 298.15 K (Hartree): -458.869229
Enthalpy at 298.15 K (Hartree): -458.868285
Free energy at 298.15 K (Hartree): -458.90734
Heat capacity at 298.15 K (cal/mol K): 28.434
Atomization energy at 0 K (kcal/mol): -1631.3238521381
Atomization energy at 298.15 K (kcal/mol): -1642.036685786
Atomization enthalpy at 298.15 K (kcal/mol): -1651.519601794
Atomization free energy at 298.15 K (kcal/mol): -1514.4465358341