Molecule SMILES: CC12OC1COC1CC21
Rotational constants A, B, C (GHz): 2.59333, 1.84381, 1.326
Dipole moment mu (Debye): 2.5417
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1009.3939
Zero-point vibrational energy (Hartree): 0.159728
Internal energy at 0 K (Hartree): -422.999374
Internal energy at 298.15 K (Hartree): -422.991708
Enthalpy at 298.15 K (Hartree): -422.990764
Free energy at 298.15 K (Hartree): -423.031034
Heat capacity at 298.15 K (cal/mol K): 30.83
Atomization energy at 0 K (kcal/mol): -1844.927915738
Atomization energy at 298.15 K (kcal/mol): -1857.004326443
Atomization enthalpy at 298.15 K (kcal/mol): -1867.673234461
Atomization free energy at 298.15 K (kcal/mol): -1715.2839288291