Molecule SMILES: C(C1CO1)C1CC2CC12
Rotational constants A, B, C (GHz): 4.22833, 0.91543, 0.86994
Dipole moment mu (Debye): 1.6824
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 1408.1861
Zero-point vibrational energy (Hartree): 0.182999
Internal energy at 0 K (Hartree): -387.034969
Internal energy at 298.15 K (Hartree): -387.026587
Enthalpy at 298.15 K (Hartree): -387.025643
Free energy at 298.15 K (Hartree): -387.068736
Heat capacity at 298.15 K (cal/mol K): 32.171
Atomization energy at 0 K (kcal/mol): -2003.597331442
Atomization energy at 298.15 K (kcal/mol): -2017.0021787
Atomization enthalpy at 298.15 K (kcal/mol): -2028.857078728
Atomization free energy at 298.15 K (kcal/mol): -1862.160567896