Molecule SMILES: OCC12CC3C(O1)C3O2
Rotational constants A, B, C (GHz): 3.69742, 1.48104, 1.42462
Dipole moment mu (Debye): 2.1184
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 958.7318
Zero-point vibrational energy (Hartree): 0.13668
Internal energy at 0 K (Hartree): -458.939181
Internal energy at 298.15 K (Hartree): -458.931948
Enthalpy at 298.15 K (Hartree): -458.931003
Free energy at 298.15 K (Hartree): -458.970942
Heat capacity at 298.15 K (cal/mol K): 28.519
Atomization energy at 0 K (kcal/mol): -1670.8230336521
Atomization energy at 298.15 K (kcal/mol): -1681.3934227571
Atomization enthalpy at 298.15 K (kcal/mol): -1690.875711256
Atomization free energy at 298.15 K (kcal/mol): -1554.357363252