Molecule SMILES: CCC1CCC2(CC2)O1
Rotational constants A, B, C (GHz): 2.97475, 1.12236, 0.92373
Dipole moment mu (Debye): 1.3925
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1385.4853
Zero-point vibrational energy (Hartree): 0.205698
Internal energy at 0 K (Hartree): -388.295373
Internal energy at 298.15 K (Hartree): -388.286076
Enthalpy at 298.15 K (Hartree): -388.285132
Free energy at 298.15 K (Hartree): -388.330701
Heat capacity at 298.15 K (cal/mol K): 35.594
Atomization energy at 0 K (kcal/mol): -2166.660565164
Atomization energy at 298.15 K (kcal/mol): -2181.2683471751
Atomization enthalpy at 298.15 K (kcal/mol): -2194.309239213
Atomization free energy at 298.15 K (kcal/mol): -2012.832381395