Molecule SMILES: CCC12CC3(O)C1OC23
Rotational constants A, B, C (GHz): 3.35482, 1.27605, 1.09847
Dipole moment mu (Debye): 2.8226
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1161.3289
Zero-point vibrational energy (Hartree): 0.157451
Internal energy at 0 K (Hartree): -422.936029
Internal energy at 298.15 K (Hartree): -422.927539
Enthalpy at 298.15 K (Hartree): -422.926595
Free energy at 298.15 K (Hartree): -422.968943
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -1805.1783581331
Atomization energy at 298.15 K (kcal/mol): -1816.7377014221
Atomization enthalpy at 298.15 K (kcal/mol): -1827.4066094401
Atomization free energy at 298.15 K (kcal/mol): -1676.3212675101