Molecule SMILES: OCC12CCC1(O)CO2
Rotational constants A, B, C (GHz): 2.54819, 1.34186, 1.28775
Dipole moment mu (Debye): 2.5102
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1100.9684
Zero-point vibrational energy (Hartree): 0.158197
Internal energy at 0 K (Hartree): -460.122396
Internal energy at 298.15 K (Hartree): -460.113515
Enthalpy at 298.15 K (Hartree): -460.112571
Free energy at 298.15 K (Hartree): -460.156204
Heat capacity at 298.15 K (cal/mol K): 33.522
Atomization energy at 0 K (kcal/mol): -1785.4494751731
Atomization energy at 298.15 K (kcal/mol): -1796.762834934
Atomization enthalpy at 298.15 K (kcal/mol): -1807.431742952
Atomization free energy at 298.15 K (kcal/mol): -1656.8973539241