Molecule SMILES: C1CC2CCCC1O2
Rotational constants A, B, C (GHz): 2.85977, 2.46922, 2.02287
Dipole moment mu (Debye): 1.4025
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 802.0773
Zero-point vibrational energy (Hartree): 0.181859
Internal energy at 0 K (Hartree): -349.036021
Internal energy at 298.15 K (Hartree): -349.029627
Enthalpy at 298.15 K (Hartree): -349.028683
Free energy at 298.15 K (Hartree): -349.066143
Heat capacity at 298.15 K (cal/mol K): 26.819
Atomization energy at 0 K (kcal/mol): -1908.1055218581
Atomization energy at 298.15 K (kcal/mol): -1921.8686767551
Atomization enthalpy at 298.15 K (kcal/mol): -1933.131208287
Atomization free energy at 298.15 K (kcal/mol): -1773.5086064121