Molecule SMILES: C1C2CCC3CC3OC12
Rotational constants A, B, C (GHz): 2.84009, 1.63401, 1.20736
Dipole moment mu (Debye): 1.2639
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1082.8343
Zero-point vibrational energy (Hartree): 0.185005
Internal energy at 0 K (Hartree): -387.063813
Internal energy at 298.15 K (Hartree): -387.056328
Enthalpy at 298.15 K (Hartree): -387.055384
Free energy at 298.15 K (Hartree): -387.095329
Heat capacity at 298.15 K (cal/mol K): 31.199
Atomization energy at 0 K (kcal/mol): -2021.697201038
Atomization energy at 298.15 K (kcal/mol): -2035.6649238691
Atomization enthalpy at 298.15 K (kcal/mol): -2047.519823897
Atomization free energy at 298.15 K (kcal/mol): -1878.8479147331