Molecule SMILES: CC1OC2CC3(O)C2C13
Rotational constants A, B, C (GHz): 2.7457, 1.63309, 1.37456
Dipole moment mu (Debye): 1.6056
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1009.8734
Zero-point vibrational energy (Hartree): 0.159864
Internal energy at 0 K (Hartree): -422.998281
Internal energy at 298.15 K (Hartree): -422.990639
Enthalpy at 298.15 K (Hartree): -422.989695
Free energy at 298.15 K (Hartree): -423.029892
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1844.2420484011
Atomization energy at 298.15 K (kcal/mol): -1856.333519322
Atomization enthalpy at 298.15 K (kcal/mol): -1867.00242734
Atomization free energy at 298.15 K (kcal/mol): -1714.5673135511