Molecule SMILES: OC1CCC11COC1
Rotational constants A, B, C (GHz): 3.28331, 1.81884, 1.46864
Dipole moment mu (Debye): 3.1866
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 909.2894
Zero-point vibrational energy (Hartree): 0.153734
Internal energy at 0 K (Hartree): -384.900087
Internal energy at 298.15 K (Hartree): -384.892305
Enthalpy at 298.15 K (Hartree): -384.891361
Free energy at 298.15 K (Hartree): -384.932403
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1686.472480603
Atomization energy at 298.15 K (kcal/mol): -1697.5869200111
Atomization enthalpy at 298.15 K (kcal/mol): -1707.663459533
Atomization free energy at 298.15 K (kcal/mol): -1566.3672580031