Molecule SMILES: CCC12OC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.52331, 1.65708, 1.27363
Dipole moment mu (Debye): 2.4537
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1061.9395
Zero-point vibrational energy (Hartree): 0.15815
Internal energy at 0 K (Hartree): -422.960468
Internal energy at 298.15 K (Hartree): -422.952131
Enthalpy at 298.15 K (Hartree): -422.951187
Free energy at 298.15 K (Hartree): -422.993223
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -1820.5140505841
Atomization energy at 298.15 K (kcal/mol): -1832.16940275
Atomization enthalpy at 298.15 K (kcal/mol): -1842.838310768
Atomization free energy at 298.15 K (kcal/mol): -1691.55718603