Molecule SMILES: OC12CC1C1CC2C1
Rotational constants A, B, C (GHz): 3.58543, 2.28018, 1.93496
Dipole moment mu (Debye): 1.1941
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 769.9832
Zero-point vibrational energy (Hartree): 0.156123
Internal energy at 0 K (Hartree): -347.758812
Internal energy at 298.15 K (Hartree): -347.752525
Enthalpy at 298.15 K (Hartree): -347.751581
Free energy at 298.15 K (Hartree): -347.788621
Heat capacity at 298.15 K (cal/mol K): 26.934
Atomization energy at 0 K (kcal/mol): -1734.496999391
Atomization energy at 298.15 K (kcal/mol): -1746.550192263
Atomization enthalpy at 298.15 K (kcal/mol): -1756.626731785
Atomization free energy at 298.15 K (kcal/mol): -1613.0746354