Molecule SMILES: CC12COC(C1)C1CC21
Rotational constants A, B, C (GHz): 2.31365, 2.11114, 1.48983
Dipole moment mu (Debye): 1.5679
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 977.768
Zero-point vibrational energy (Hartree): 0.185396
Internal energy at 0 K (Hartree): -387.087522
Internal energy at 298.15 K (Hartree): -387.080297
Enthalpy at 298.15 K (Hartree): -387.079353
Free energy at 298.15 K (Hartree): -387.118497
Heat capacity at 298.15 K (cal/mol K): 30.87
Atomization energy at 0 K (kcal/mol): -2036.574811919
Atomization energy at 298.15 K (kcal/mol): -2050.70568709
Atomization enthalpy at 298.15 K (kcal/mol): -2062.560587118
Atomization free energy at 298.15 K (kcal/mol): -1893.386043245