Molecule SMILES: OC1CC11C2CC1CC2
Rotational constants A, B, C (GHz): 3.20798, 1.33435, 1.2462
Dipole moment mu (Debye): 1.4984
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1109.5666
Zero-point vibrational energy (Hartree): 0.184054
Internal energy at 0 K (Hartree): -387.055971
Internal energy at 298.15 K (Hartree): -387.04793
Enthalpy at 298.15 K (Hartree): -387.046986
Free energy at 298.15 K (Hartree): -387.088244
Heat capacity at 298.15 K (cal/mol K): 32.379
Atomization energy at 0 K (kcal/mol): -2016.77627546
Atomization energy at 298.15 K (kcal/mol): -2030.3951032871
Atomization enthalpy at 298.15 K (kcal/mol): -2042.250003315
Atomization free energy at 298.15 K (kcal/mol): -1874.402013468