Molecule SMILES: CC12CCC1C1COC21
Rotational constants A, B, C (GHz): 2.60816, 1.70722, 1.46049
Dipole moment mu (Debye): 1.6314
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1020.226
Zero-point vibrational energy (Hartree): 0.183573
Internal energy at 0 K (Hartree): -387.039432
Internal energy at 298.15 K (Hartree): -387.031598
Enthalpy at 298.15 K (Hartree): -387.030654
Free energy at 298.15 K (Hartree): -387.071644
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -2006.397904109
Atomization energy at 298.15 K (kcal/mol): -2020.1466262991
Atomization enthalpy at 298.15 K (kcal/mol): -2032.001526327
Atomization free energy at 298.15 K (kcal/mol): -1863.9853640681