Molecule SMILES: OC12CC(C1)C1(CC1)C2
Rotational constants A, B, C (GHz): 3.46284, 1.30394, 1.22594
Dipole moment mu (Debye): 1.3355
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1114.7385
Zero-point vibrational energy (Hartree): 0.184008
Internal energy at 0 K (Hartree): -387.06917
Internal energy at 298.15 K (Hartree): -387.061437
Enthalpy at 298.15 K (Hartree): -387.060493
Free energy at 298.15 K (Hartree): -387.100786
Heat capacity at 298.15 K (cal/mol K): 32.592
Atomization energy at 0 K (kcal/mol): -2025.058766751
Atomization energy at 298.15 K (kcal/mol): -2038.8708673501
Atomization enthalpy at 298.15 K (kcal/mol): -2050.725767378
Atomization free energy at 298.15 K (kcal/mol): -1882.272231346