Molecule SMILES: OC1CC1C1CCCO1
Rotational constants A, B, C (GHz): 3.3133, 1.1711, 1.00551
Dipole moment mu (Debye): 3.47
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1250.5683
Zero-point vibrational energy (Hartree): 0.183829
Internal energy at 0 K (Hartree): -424.215479
Internal energy at 298.15 K (Hartree): -424.206882
Enthalpy at 298.15 K (Hartree): -424.205938
Free energy at 298.15 K (Hartree): -424.249511
Heat capacity at 298.15 K (cal/mol K): 32.922
Atomization energy at 0 K (kcal/mol): -1980.1931282691
Atomization energy at 298.15 K (kcal/mol): -1993.4624335831
Atomization enthalpy at 298.15 K (kcal/mol): -2005.317333611
Atomization free energy at 298.15 K (kcal/mol): -1838.6666309361