Molecule SMILES: CCC1C(O)C11CCO1
Rotational constants A, B, C (GHz): 2.9056, 1.0806, 0.96862
Dipole moment mu (Debye): 1.7077
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1340.6204
Zero-point vibrational energy (Hartree): 0.180895
Internal energy at 0 K (Hartree): -424.186176
Internal energy at 298.15 K (Hartree): -424.176435
Enthalpy at 298.15 K (Hartree): -424.175491
Free energy at 298.15 K (Hartree): -424.221165
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -1961.8052320421
Atomization energy at 298.15 K (kcal/mol): -1974.3566670601
Atomization enthalpy at 298.15 K (kcal/mol): -1986.2115670881
Atomization free energy at 298.15 K (kcal/mol): -1820.879260822