Molecule SMILES: OCC1CC11C2CC1O2
Rotational constants A, B, C (GHz): 3.00018, 1.30383, 1.05948
Dipole moment mu (Debye): 2.621
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1165.5808
Zero-point vibrational energy (Hartree): 0.15852
Internal energy at 0 K (Hartree): -422.921029
Internal energy at 298.15 K (Hartree): -422.912771
Enthalpy at 298.15 K (Hartree): -422.911827
Free energy at 298.15 K (Hartree): -422.954058
Heat capacity at 298.15 K (cal/mol K): 31.87
Atomization energy at 0 K (kcal/mol): -1795.765723133
Atomization energy at 298.15 K (kcal/mol): -1807.4706485101
Atomization enthalpy at 298.15 K (kcal/mol): -1818.139556528
Atomization free energy at 298.15 K (kcal/mol): -1666.980796045