Molecule SMILES: OCC1CCC2C(O)C12
Rotational constants A, B, C (GHz): 2.662, 1.25997, 1.10676
Dipole moment mu (Debye): 1.5213
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1198.9396
Zero-point vibrational energy (Hartree): 0.183732
Internal energy at 0 K (Hartree): -424.214352
Internal energy at 298.15 K (Hartree): -424.205433
Enthalpy at 298.15 K (Hartree): -424.204489
Free energy at 298.15 K (Hartree): -424.247782
Heat capacity at 298.15 K (cal/mol K): 34.281
Atomization energy at 0 K (kcal/mol): -1979.4859256261
Atomization energy at 298.15 K (kcal/mol): -1992.5531730421
Atomization enthalpy at 298.15 K (kcal/mol): -2004.40807307
Atomization free energy at 298.15 K (kcal/mol): -1837.581667875