Molecule SMILES: CC1CC23CC12OCC3
Rotational constants A, B, C (GHz): 3.18861, 1.45897, 1.29575
Dipole moment mu (Debye): 1.2379
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1086.5167
Zero-point vibrational energy (Hartree): 0.1838
Internal energy at 0 K (Hartree): -387.053889
Internal energy at 298.15 K (Hartree): -387.045943
Enthalpy at 298.15 K (Hartree): -387.044999
Free energy at 298.15 K (Hartree): -387.085845
Heat capacity at 298.15 K (cal/mol K): 32.179
Atomization energy at 0 K (kcal/mol): -2015.4698017221
Atomization energy at 298.15 K (kcal/mol): -2029.1482429041
Atomization enthalpy at 298.15 K (kcal/mol): -2041.003142932
Atomization free energy at 298.15 K (kcal/mol): -1872.8966193771