Molecule SMILES: OCC12CCC(CO1)C2
Rotational constants A, B, C (GHz): 3.0319, 1.39514, 1.28283
Dipole moment mu (Debye): 2.5235
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1087.9101
Zero-point vibrational energy (Hartree): 0.18527
Internal energy at 0 K (Hartree): -424.240785
Internal energy at 298.15 K (Hartree): -424.232917
Enthalpy at 298.15 K (Hartree): -424.231973
Free energy at 298.15 K (Hartree): -424.272935
Heat capacity at 298.15 K (cal/mol K): 31.818
Atomization energy at 0 K (kcal/mol): -1996.0728710231
Atomization energy at 298.15 K (kcal/mol): -2009.7996303981
Atomization enthalpy at 298.15 K (kcal/mol): -2021.654530426
Atomization free energy at 298.15 K (kcal/mol): -1853.365401752