Molecule SMILES: CC1CCC(O)C1(C)C
Rotational constants A, B, C (GHz): 2.12105, 1.52696, 1.14048
Dipole moment mu (Debye): 1.3608
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1232.5207
Zero-point vibrational energy (Hartree): 0.228335
Internal energy at 0 K (Hartree): -389.515761
Internal energy at 298.15 K (Hartree): -389.505383
Enthalpy at 298.15 K (Hartree): -389.504439
Free energy at 298.15 K (Hartree): -389.550025
Heat capacity at 298.15 K (cal/mol K): 40.319
Atomization energy at 0 K (kcal/mol): -2304.613398742
Atomization energy at 298.15 K (kcal/mol): -2320.3199490121
Atomization enthalpy at 298.15 K (kcal/mol): -2334.54683306
Atomization free energy at 298.15 K (kcal/mol): -2136.7465836251