Molecule SMILES: OCC12CC1CC21CO1
Rotational constants A, B, C (GHz): 2.01799, 1.91384, 1.27186
Dipole moment mu (Debye): 2.8845
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1057.1581
Zero-point vibrational energy (Hartree): 0.159132
Internal energy at 0 K (Hartree): -422.969483
Internal energy at 298.15 K (Hartree): -422.961325
Enthalpy at 298.15 K (Hartree): -422.960381
Free energy at 298.15 K (Hartree): -423.002
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1826.1710442191
Atomization energy at 298.15 K (kcal/mol): -1837.938720496
Atomization enthalpy at 298.15 K (kcal/mol): -1848.607628514
Atomization free energy at 298.15 K (kcal/mol): -1697.064832523