Molecule SMILES: O=CCC1OCC11CC1
Rotational constants A, B, C (GHz): 3.35805, 0.96124, 0.82238
Dipole moment mu (Debye): 3.7351
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1407.3335
Zero-point vibrational energy (Hartree): 0.157371
Internal energy at 0 K (Hartree): -422.996862
Internal energy at 298.15 K (Hartree): -422.987828
Enthalpy at 298.15 K (Hartree): -422.986884
Free energy at 298.15 K (Hartree): -423.031931
Heat capacity at 298.15 K (cal/mol K): 32.424
Atomization energy at 0 K (kcal/mol): -1843.3516131301
Atomization energy at 298.15 K (kcal/mol): -1854.569591523
Atomization enthalpy at 298.15 K (kcal/mol): -1865.238499541
Atomization free energy at 298.15 K (kcal/mol): -1715.846804402