Molecule SMILES: CC12COC1C1CCC21
Rotational constants A, B, C (GHz): 2.64133, 1.70121, 1.43656
Dipole moment mu (Debye): 1.7469
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1026.1102
Zero-point vibrational energy (Hartree): 0.183619
Internal energy at 0 K (Hartree): -387.03903
Internal energy at 298.15 K (Hartree): -387.031207
Enthalpy at 298.15 K (Hartree): -387.030263
Free energy at 298.15 K (Hartree): -387.071249
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -2006.1456454911
Atomization energy at 298.15 K (kcal/mol): -2019.90127028
Atomization enthalpy at 298.15 K (kcal/mol): -2031.756170308
Atomization free energy at 298.15 K (kcal/mol): -1863.737498013