Molecule SMILES: OC1CCC11COC1=O
Rotational constants A, B, C (GHz): 2.5701, 1.37469, 1.25574
Dipole moment mu (Debye): 4.4181
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1075.8282
Zero-point vibrational energy (Hartree): 0.135757
Internal energy at 0 K (Hartree): -458.972173
Internal energy at 298.15 K (Hartree): -458.963831
Enthalpy at 298.15 K (Hartree): -458.962886
Free energy at 298.15 K (Hartree): -459.005473
Heat capacity at 298.15 K (cal/mol K): 30.575
Atomization energy at 0 K (kcal/mol): -1691.5258105801
Atomization energy at 298.15 K (kcal/mol): -1701.4002922041
Atomization enthalpy at 298.15 K (kcal/mol): -1710.882580703
Atomization free energy at 298.15 K (kcal/mol): -1576.025876531