Molecule SMILES: OC1C2CC2C11CCO1
Rotational constants A, B, C (GHz): 2.72468, 1.52066, 1.27961
Dipole moment mu (Debye): 2.3777
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1058.9437
Zero-point vibrational energy (Hartree): 0.15944
Internal energy at 0 K (Hartree): -422.974056
Internal energy at 298.15 K (Hartree): -422.96599
Enthalpy at 298.15 K (Hartree): -422.965046
Free energy at 298.15 K (Hartree): -423.006694
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1829.0406428761
Atomization energy at 298.15 K (kcal/mol): -1840.8660499811
Atomization enthalpy at 298.15 K (kcal/mol): -1851.534957999
Atomization free energy at 298.15 K (kcal/mol): -1700.010359769