Molecule SMILES: OCC12CCC3CC1C23
Rotational constants A, B, C (GHz): 3.16687, 1.36746, 1.19156
Dipole moment mu (Debye): 1.6785
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1120.4694
Zero-point vibrational energy (Hartree): 0.184916
Internal energy at 0 K (Hartree): -387.069934
Internal energy at 298.15 K (Hartree): -387.062102
Enthalpy at 298.15 K (Hartree): -387.061158
Free energy at 298.15 K (Hartree): -387.102078
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -2025.538183627
Atomization energy at 298.15 K (kcal/mol): -2039.288160835
Atomization enthalpy at 298.15 K (kcal/mol): -2051.143060863
Atomization free energy at 298.15 K (kcal/mol): -1883.0829729741