Molecule SMILES: OC12CCC1OC1CC21
Rotational constants A, B, C (GHz): 2.42887, 1.80222, 1.55752
Dipole moment mu (Debye): 1.0408
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 960.1951
Zero-point vibrational energy (Hartree): 0.160127
Internal energy at 0 K (Hartree): -422.997806
Internal energy at 298.15 K (Hartree): -422.990356
Enthalpy at 298.15 K (Hartree): -422.989412
Free energy at 298.15 K (Hartree): -423.029215
Heat capacity at 298.15 K (cal/mol K): 30.822
Atomization energy at 0 K (kcal/mol): -1843.9439816261
Atomization energy at 298.15 K (kcal/mol): -1856.155934275
Atomization enthalpy at 298.15 K (kcal/mol): -1866.824842293
Atomization free energy at 298.15 K (kcal/mol): -1714.1424899581