Molecule SMILES: CCC1OCC11CC1
Rotational constants A, B, C (GHz): 3.61634, 1.49098, 1.20921
Dipole moment mu (Debye): 1.6506
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1076.8973
Zero-point vibrational energy (Hartree): 0.176494
Internal energy at 0 K (Hartree): -348.975551
Internal energy at 298.15 K (Hartree): -348.967166
Enthalpy at 298.15 K (Hartree): -348.966222
Free energy at 298.15 K (Hartree): -349.008537
Heat capacity at 298.15 K (cal/mol K): 31.27
Atomization energy at 0 K (kcal/mol): -1870.160052628
Atomization energy at 298.15 K (kcal/mol): -1882.6738371061
Atomization enthalpy at 298.15 K (kcal/mol): -1893.936368638
Atomization free energy at 298.15 K (kcal/mol): -1737.360322958