Molecule SMILES: CC1CCC2CCC2O1
Rotational constants A, B, C (GHz): 2.80096, 1.41424, 1.09646
Dipole moment mu (Debye): 1.1665
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1209.4439
Zero-point vibrational energy (Hartree): 0.207744
Internal energy at 0 K (Hartree): -388.300273
Internal energy at 298.15 K (Hartree): -388.291922
Enthalpy at 298.15 K (Hartree): -388.290978
Free energy at 298.15 K (Hartree): -388.332819
Heat capacity at 298.15 K (cal/mol K): 33.667
Atomization energy at 0 K (kcal/mol): -2169.7353592641
Atomization energy at 298.15 K (kcal/mol): -2184.9367647891
Atomization enthalpy at 298.15 K (kcal/mol): -2197.977656827
Atomization free energy at 298.15 K (kcal/mol): -2014.161445457