Molecule SMILES: CC12COCC1C1CC21
Rotational constants A, B, C (GHz): 2.159, 2.04561, 1.51454
Dipole moment mu (Debye): 1.6463
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 995.8428
Zero-point vibrational energy (Hartree): 0.184378
Internal energy at 0 K (Hartree): -387.065909
Internal energy at 298.15 K (Hartree): -387.058228
Enthalpy at 298.15 K (Hartree): -387.057283
Free energy at 298.15 K (Hartree): -387.097502
Heat capacity at 298.15 K (cal/mol K): 31.527
Atomization energy at 0 K (kcal/mol): -2023.012459902
Atomization energy at 298.15 K (kcal/mol): -2036.857190969
Atomization enthalpy at 298.15 K (kcal/mol): -2048.711463488
Atomization free energy at 298.15 K (kcal/mol): -1880.21149179