Molecule SMILES: CC1OCC11CCC1
Rotational constants A, B, C (GHz): 3.4796, 1.68065, 1.42359
Dipole moment mu (Debye): 1.7974
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 971.9944
Zero-point vibrational energy (Hartree): 0.177152
Internal energy at 0 K (Hartree): -348.979557
Internal energy at 298.15 K (Hartree): -348.971555
Enthalpy at 298.15 K (Hartree): -348.970611
Free energy at 298.15 K (Hartree): -349.012091
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1872.673853682
Atomization energy at 298.15 K (kcal/mol): -1885.427974107
Atomization enthalpy at 298.15 K (kcal/mol): -1896.690505639
Atomization free energy at 298.15 K (kcal/mol): -1739.590489944