Molecule SMILES: CC1OC11CCC(O)C1
Rotational constants A, B, C (GHz): 3.85862, 0.98179, 0.88537
Dipole moment mu (Debye): 1.7917
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1378.9302
Zero-point vibrational energy (Hartree): 0.181842
Internal energy at 0 K (Hartree): -424.227423
Internal energy at 298.15 K (Hartree): -424.218233
Enthalpy at 298.15 K (Hartree): -424.217289
Free energy at 298.15 K (Hartree): -424.261619
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -1987.6880957651
Atomization energy at 298.15 K (kcal/mol): -2000.5852882421
Atomization enthalpy at 298.15 K (kcal/mol): -2012.44018827
Atomization free energy at 298.15 K (kcal/mol): -1846.2645099081