Molecule SMILES: CC1(CCO1)C1CC1
Rotational constants A, B, C (GHz): 3.17464, 1.83972, 1.53013
Dipole moment mu (Debye): 1.5733
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 938.6535
Zero-point vibrational energy (Hartree): 0.176781
Internal energy at 0 K (Hartree): -348.980602
Internal energy at 298.15 K (Hartree): -348.972425
Enthalpy at 298.15 K (Hartree): -348.97148
Free energy at 298.15 K (Hartree): -349.013114
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -1873.329600587
Atomization energy at 298.15 K (kcal/mol): -1885.973906937
Atomization enthalpy at 298.15 K (kcal/mol): -1897.23581096
Atomization free energy at 298.15 K (kcal/mol): -1740.232431651