Molecule SMILES: OC1C2CC2CC11CC1
Rotational constants A, B, C (GHz): 2.47855, 1.71838, 1.28329
Dipole moment mu (Debye): 1.5627
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1062.7393
Zero-point vibrational energy (Hartree): 0.184291
Internal energy at 0 K (Hartree): -387.076695
Internal energy at 298.15 K (Hartree): -387.068702
Enthalpy at 298.15 K (Hartree): -387.067758
Free energy at 298.15 K (Hartree): -387.108763
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -2029.780771976
Atomization energy at 298.15 K (kcal/mol): -2043.4297202351
Atomization enthalpy at 298.15 K (kcal/mol): -2055.284620263
Atomization free energy at 298.15 K (kcal/mol): -1887.277870639