Molecule SMILES: OCC12CCC1OCC2
Rotational constants A, B, C (GHz): 2.63788, 1.42069, 1.17294
Dipole moment mu (Debye): 1.6286
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1136.399
Zero-point vibrational energy (Hartree): 0.18362
Internal energy at 0 K (Hartree): -424.217655
Internal energy at 298.15 K (Hartree): -424.209086
Enthalpy at 298.15 K (Hartree): -424.208141
Free energy at 298.15 K (Hartree): -424.251064
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1981.5585878531
Atomization energy at 298.15 K (kcal/mol): -1994.8454634191
Atomization enthalpy at 298.15 K (kcal/mol): -2006.699735938
Atomization free energy at 298.15 K (kcal/mol): -1839.641152413