Molecule SMILES: C1C2CCC3COC12C3
Rotational constants A, B, C (GHz): 2.30573, 2.19356, 1.50716
Dipole moment mu (Debye): 1.5621
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 962.4636
Zero-point vibrational energy (Hartree): 0.186441
Internal energy at 0 K (Hartree): -387.075992
Internal energy at 298.15 K (Hartree): -387.069089
Enthalpy at 298.15 K (Hartree): -387.068145
Free energy at 298.15 K (Hartree): -387.106736
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -2029.339633149
Atomization energy at 298.15 K (kcal/mol): -2043.6725662181
Atomization enthalpy at 298.15 K (kcal/mol): -2055.527466246
Atomization free energy at 298.15 K (kcal/mol): -1886.0059098961