Molecule SMILES: C1CC2(C1)C1CCC2O1
Rotational constants A, B, C (GHz): 3.27473, 1.45794, 1.30833
Dipole moment mu (Debye): 1.7071
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1068.3855
Zero-point vibrational energy (Hartree): 0.184839
Internal energy at 0 K (Hartree): -387.060416
Internal energy at 298.15 K (Hartree): -387.052976
Enthalpy at 298.15 K (Hartree): -387.052032
Free energy at 298.15 K (Hartree): -387.092236
Heat capacity at 298.15 K (cal/mol K): 30.43
Atomization energy at 0 K (kcal/mol): -2019.565552965
Atomization energy at 298.15 K (kcal/mol): -2033.5615137011
Atomization enthalpy at 298.15 K (kcal/mol): -2045.416413729
Atomization free energy at 298.15 K (kcal/mol): -1876.9070293961