Molecule SMILES: OCCC1CC1CCO
Rotational constants A, B, C (GHz): 3.30899, 0.59381, 0.53536
Dipole moment mu (Debye): 2.4267
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 2085.1426
Zero-point vibrational energy (Hartree): 0.204163
Internal energy at 0 K (Hartree): -425.40064
Internal energy at 298.15 K (Hartree): -425.38966
Enthalpy at 298.15 K (Hartree): -425.388716
Free energy at 298.15 K (Hartree): -425.437951
Heat capacity at 298.15 K (cal/mol K): 38.914
Atomization energy at 0 K (kcal/mol): -2096.0407023041
Atomization energy at 298.15 K (kcal/mol): -2109.5917591591
Atomization enthalpy at 298.15 K (kcal/mol): -2122.632651197
Atomization free energy at 298.15 K (kcal/mol): -1943.2008452101