Molecule SMILES: OCCC1OCC2CC12
Rotational constants A, B, C (GHz): 4.00273, 0.89602, 0.80592
Dipole moment mu (Debye): 1.416
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1465.8793
Zero-point vibrational energy (Hartree): 0.18332
Internal energy at 0 K (Hartree): -424.214455
Internal energy at 298.15 K (Hartree): -424.205597
Enthalpy at 298.15 K (Hartree): -424.204653
Free energy at 298.15 K (Hartree): -424.248471
Heat capacity at 298.15 K (cal/mol K): 33.381
Atomization energy at 0 K (kcal/mol): -1979.550559053
Atomization energy at 298.15 K (kcal/mol): -1992.656084518
Atomization enthalpy at 298.15 K (kcal/mol): -2004.510984546
Atomization free energy at 298.15 K (kcal/mol): -1838.0140215761