Molecule SMILES: CCC1CC(CCO)C1
Rotational constants A, B, C (GHz): 5.31986, 0.57054, 0.55411
Dipole moment mu (Debye): 1.4215
Isotropic polarizability alpha (Bohr^3): 90.3
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 2102.18
Zero-point vibrational energy (Hartree): 0.228044
Internal energy at 0 K (Hartree): -389.485361
Internal energy at 298.15 K (Hartree): -389.474596
Enthalpy at 298.15 K (Hartree): -389.473652
Free energy at 298.15 K (Hartree): -389.522057
Heat capacity at 298.15 K (cal/mol K): 39.273
Atomization energy at 0 K (kcal/mol): -2285.5371251421
Atomization energy at 298.15 K (kcal/mol): -2301.0008294291
Atomization enthalpy at 298.15 K (kcal/mol): -2315.227713477
Atomization free energy at 298.15 K (kcal/mol): -2119.1964119131