Molecule SMILES: OC12CCC1C1COC21
Rotational constants A, B, C (GHz): 2.65999, 1.71898, 1.47832
Dipole moment mu (Debye): 0.4362
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 972.3255
Zero-point vibrational energy (Hartree): 0.159733
Internal energy at 0 K (Hartree): -422.965173
Internal energy at 298.15 K (Hartree): -422.957518
Enthalpy at 298.15 K (Hartree): -422.956574
Free energy at 298.15 K (Hartree): -422.997433
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1823.4664804291
Atomization energy at 298.15 K (kcal/mol): -1835.5497937331
Atomization enthalpy at 298.15 K (kcal/mol): -1846.218701751
Atomization free energy at 298.15 K (kcal/mol): -1694.1989989201