Molecule SMILES: CC1CC23CC12COC3
Rotational constants A, B, C (GHz): 3.31002, 1.4076, 1.26534
Dipole moment mu (Debye): 1.5485
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1093.5977
Zero-point vibrational energy (Hartree): 0.184315
Internal energy at 0 K (Hartree): -387.058616
Internal energy at 298.15 K (Hartree): -387.050764
Enthalpy at 298.15 K (Hartree): -387.04982
Free energy at 298.15 K (Hartree): -387.09046
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -2018.436036765
Atomization energy at 298.15 K (kcal/mol): -2032.1734637931
Atomization enthalpy at 298.15 K (kcal/mol): -2044.028363821
Atomization free energy at 298.15 K (kcal/mol): -1875.7925734121