Molecule SMILES: CC1CCC2CCC1O2
Rotational constants A, B, C (GHz): 2.55473, 1.65303, 1.43251
Dipole moment mu (Debye): 1.3983
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1062.3875
Zero-point vibrational energy (Hartree): 0.209746
Internal energy at 0 K (Hartree): -388.325245
Internal energy at 298.15 K (Hartree): -388.317393
Enthalpy at 298.15 K (Hartree): -388.316449
Free energy at 298.15 K (Hartree): -388.357058
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -2185.4055140121
Atomization energy at 298.15 K (kcal/mol): -2200.9200465281
Atomization enthalpy at 298.15 K (kcal/mol): -2213.960938566
Atomization free energy at 298.15 K (kcal/mol): -2029.3716361081