Molecule SMILES: C1CC2CC1CCO2
Rotational constants A, B, C (GHz): 2.82479, 2.50457, 2.05602
Dipole moment mu (Debye): 1.3805
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 794.3513
Zero-point vibrational energy (Hartree): 0.181744
Internal energy at 0 K (Hartree): -349.028503
Internal energy at 298.15 K (Hartree): -349.022164
Enthalpy at 298.15 K (Hartree): -349.02122
Free energy at 298.15 K (Hartree): -349.058508
Heat capacity at 298.15 K (cal/mol K): 26.802
Atomization energy at 0 K (kcal/mol): -1903.3879091961
Atomization energy at 298.15 K (kcal/mol): -1917.185577088
Atomization enthalpy at 298.15 K (kcal/mol): -1928.44810862
Atomization free energy at 298.15 K (kcal/mol): -1768.7175751971