Molecule SMILES: CCC12COC1CCC2
Rotational constants A, B, C (GHz): 2.61877, 1.38954, 1.1576
Dipole moment mu (Debye): 1.7938
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1199.3072
Zero-point vibrational energy (Hartree): 0.207505
Internal energy at 0 K (Hartree): -388.299487
Internal energy at 298.15 K (Hartree): -388.29086
Enthalpy at 298.15 K (Hartree): -388.289916
Free energy at 298.15 K (Hartree): -388.332503
Heat capacity at 298.15 K (cal/mol K): 33.973
Atomization energy at 0 K (kcal/mol): -2169.24213719
Atomization energy at 298.15 K (kcal/mol): -2184.2703502311
Atomization enthalpy at 298.15 K (kcal/mol): -2197.311242269
Atomization free energy at 298.15 K (kcal/mol): -2013.963152613