Molecule SMILES: CC1CCC2(CCO2)C1
Rotational constants A, B, C (GHz): 3.43844, 1.1012, 1.0298
Dipole moment mu (Debye): 1.5621
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1306.9114
Zero-point vibrational energy (Hartree): 0.206793
Internal energy at 0 K (Hartree): -388.298753
Internal energy at 298.15 K (Hartree): -388.289839
Enthalpy at 298.15 K (Hartree): -388.288894
Free energy at 298.15 K (Hartree): -388.333206
Heat capacity at 298.15 K (cal/mol K): 34.348
Atomization energy at 0 K (kcal/mol): -2168.781545584
Atomization energy at 298.15 K (kcal/mol): -2183.6296635421
Atomization enthalpy at 298.15 K (kcal/mol): -2196.669928071
Atomization free energy at 298.15 K (kcal/mol): -2014.4042914401