Molecule SMILES: CC1CC2CCCC1O2
Rotational constants A, B, C (GHz): 2.33299, 1.68314, 1.48443
Dipole moment mu (Debye): 1.3959
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1060.291
Zero-point vibrational energy (Hartree): 0.209909
Internal energy at 0 K (Hartree): -388.323468
Internal energy at 298.15 K (Hartree): -388.315695
Enthalpy at 298.15 K (Hartree): -388.314751
Free energy at 298.15 K (Hartree): -388.355141
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -2184.2904305191
Atomization energy at 298.15 K (kcal/mol): -2199.8545362461
Atomization enthalpy at 298.15 K (kcal/mol): -2212.895428284
Atomization free energy at 298.15 K (kcal/mol): -2028.1687013551