Molecule SMILES: OC12CC(C1)CCC2
Rotational constants A, B, C (GHz): 3.3398, 2.08205, 1.66227
Dipole moment mu (Debye): 1.4683
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 861.2122
Zero-point vibrational energy (Hartree): 0.179662
Internal energy at 0 K (Hartree): -349.010488
Internal energy at 298.15 K (Hartree): -349.003413
Enthalpy at 298.15 K (Hartree): -349.002469
Free energy at 298.15 K (Hartree): -349.041099
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1892.083334561
Atomization energy at 298.15 K (kcal/mol): -1905.419155829
Atomization enthalpy at 298.15 K (kcal/mol): -1916.681687361
Atomization free energy at 298.15 K (kcal/mol): -1757.793271016