Molecule SMILES: OC1CCC2(CCO2)C1
Rotational constants A, B, C (GHz): 3.55194, 1.09542, 1.02035
Dipole moment mu (Debye): 2.3523
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1259.1483
Zero-point vibrational energy (Hartree): 0.183145
Internal energy at 0 K (Hartree): -424.221913
Internal energy at 298.15 K (Hartree): -424.213226
Enthalpy at 298.15 K (Hartree): -424.212282
Free energy at 298.15 K (Hartree): -424.25624
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1984.230521175
Atomization energy at 298.15 K (kcal/mol): -1997.4433506791
Atomization enthalpy at 298.15 K (kcal/mol): -2009.298250707
Atomization free energy at 298.15 K (kcal/mol): -1842.889138997