Molecule SMILES: CCC1OCC2CC2O1
Rotational constants A, B, C (GHz): 3.67151, 1.16797, 0.98181
Dipole moment mu (Debye): 1.5789
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1275.0967
Zero-point vibrational energy (Hartree): 0.183226
Internal energy at 0 K (Hartree): -424.220432
Internal energy at 298.15 K (Hartree): -424.211896
Enthalpy at 298.15 K (Hartree): -424.210952
Free energy at 298.15 K (Hartree): -424.253665
Heat capacity at 298.15 K (cal/mol K): 32.953
Atomization energy at 0 K (kcal/mol): -1983.3011803461
Atomization energy at 298.15 K (kcal/mol): -1996.6087637091
Atomization enthalpy at 298.15 K (kcal/mol): -2008.463663737
Atomization free energy at 298.15 K (kcal/mol): -1841.273303322