Molecule SMILES: OC1CC1CC1CC1O
Rotational constants A, B, C (GHz): 3.26529, 0.84642, 0.76141
Dipole moment mu (Debye): 2.1337
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1548.8259
Zero-point vibrational energy (Hartree): 0.181203
Internal energy at 0 K (Hartree): -424.181497
Internal energy at 298.15 K (Hartree): -424.171824
Enthalpy at 298.15 K (Hartree): -424.17088
Free energy at 298.15 K (Hartree): -424.216775
Heat capacity at 298.15 K (cal/mol K): 36.288
Atomization energy at 0 K (kcal/mol): -1958.869117431
Atomization energy at 298.15 K (kcal/mol): -1971.4632230611
Atomization enthalpy at 298.15 K (kcal/mol): -1983.318123089
Atomization free energy at 298.15 K (kcal/mol): -1818.1244963121