Molecule SMILES: CC1(O)C2OC3(CC3)C12
Rotational constants A, B, C (GHz): 3.47453, 1.24034, 1.16409
Dipole moment mu (Debye): 0.5523
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1136.5725
Zero-point vibrational energy (Hartree): 0.156849
Internal energy at 0 K (Hartree): -422.959254
Internal energy at 298.15 K (Hartree): -422.950688
Enthalpy at 298.15 K (Hartree): -422.949744
Free energy at 298.15 K (Hartree): -422.991817
Heat capacity at 298.15 K (cal/mol K): 33.909
Atomization energy at 0 K (kcal/mol): -1819.752254658
Atomization energy at 298.15 K (kcal/mol): -1831.263907263
Atomization enthalpy at 298.15 K (kcal/mol): -1841.932815281
Atomization free energy at 298.15 K (kcal/mol): -1690.674908376