Molecule SMILES: OC12CC1C1CC1C2
Rotational constants A, B, C (GHz): 4.12996, 1.91123, 1.63271
Dipole moment mu (Debye): 1.0957
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 838.3757
Zero-point vibrational energy (Hartree): 0.155311
Internal energy at 0 K (Hartree): -347.779702
Internal energy at 298.15 K (Hartree): -347.772927
Enthalpy at 298.15 K (Hartree): -347.771983
Free energy at 298.15 K (Hartree): -347.810045
Heat capacity at 298.15 K (cal/mol K): 28.17
Atomization energy at 0 K (kcal/mol): -1747.605662401
Atomization energy at 298.15 K (kcal/mol): -1759.352630881
Atomization enthalpy at 298.15 K (kcal/mol): -1769.4291704029
Atomization free energy at 298.15 K (kcal/mol): -1626.518388216