Molecule SMILES: OC12CCC1OCC2
Rotational constants A, B, C (GHz): 2.87262, 2.29899, 1.78739
Dipole moment mu (Debye): 2.4647
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 819.0138
Zero-point vibrational energy (Hartree): 0.154784
Internal energy at 0 K (Hartree): -384.933756
Internal energy at 298.15 K (Hartree): -384.92653
Enthalpy at 298.15 K (Hartree): -384.925586
Free energy at 298.15 K (Hartree): -384.965127
Heat capacity at 298.15 K (cal/mol K): 28.352
Atomization energy at 0 K (kcal/mol): -1707.6000811241
Atomization energy at 298.15 K (kcal/mol): -1719.0634155361
Atomization enthalpy at 298.15 K (kcal/mol): -1729.139955058
Atomization free energy at 298.15 K (kcal/mol): -1586.901862519