Molecule SMILES: OC12CC1COC21CC1
Rotational constants A, B, C (GHz): 2.39943, 1.88708, 1.34492
Dipole moment mu (Debye): 1.5518
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1006.0992
Zero-point vibrational energy (Hartree): 0.159286
Internal energy at 0 K (Hartree): -422.997213
Internal energy at 298.15 K (Hartree): -422.989329
Enthalpy at 298.15 K (Hartree): -422.988384
Free energy at 298.15 K (Hartree): -423.029098
Heat capacity at 298.15 K (cal/mol K): 32.009
Atomization energy at 0 K (kcal/mol): -1843.571868789
Atomization energy at 298.15 K (kcal/mol): -1855.511482532
Atomization enthalpy at 298.15 K (kcal/mol): -1866.179763041
Atomization free energy at 298.15 K (kcal/mol): -1714.069071405