Molecule SMILES: CC1(CCCO1)C1CC1
Rotational constants A, B, C (GHz): 2.64876, 1.35764, 1.20226
Dipole moment mu (Debye): 1.4469
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1188.33
Zero-point vibrational energy (Hartree): 0.206298
Internal energy at 0 K (Hartree): -388.293702
Internal energy at 298.15 K (Hartree): -388.284656
Enthalpy at 298.15 K (Hartree): -388.283711
Free energy at 298.15 K (Hartree): -388.327393
Heat capacity at 298.15 K (cal/mol K): 35.311
Atomization energy at 0 K (kcal/mol): -2165.611997625
Atomization energy at 298.15 K (kcal/mol): -2180.3772843951
Atomization enthalpy at 298.15 K (kcal/mol): -2193.417548924
Atomization free energy at 298.15 K (kcal/mol): -2010.756581623