Molecule SMILES: O=CCC1COC11CC1
Rotational constants A, B, C (GHz): 3.36065, 0.94258, 0.80966
Dipole moment mu (Debye): 1.1566
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1418.3697
Zero-point vibrational energy (Hartree): 0.157083
Internal energy at 0 K (Hartree): -422.995382
Internal energy at 298.15 K (Hartree): -422.986311
Enthalpy at 298.15 K (Hartree): -422.985367
Free energy at 298.15 K (Hartree): -423.030682
Heat capacity at 298.15 K (cal/mol K): 32.583
Atomization energy at 0 K (kcal/mol): -1842.4228998101
Atomization energy at 298.15 K (kcal/mol): -1853.61766037
Atomization enthalpy at 298.15 K (kcal/mol): -1864.286568388
Atomization free energy at 298.15 K (kcal/mol): -1715.063045661