Molecule SMILES: CC1OCC2COCC12
Rotational constants A, B, C (GHz): 2.68899, 1.5329, 1.1851
Dipole moment mu (Debye): 0.2035
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1104.2358
Zero-point vibrational energy (Hartree): 0.185614
Internal energy at 0 K (Hartree): -424.233933
Internal energy at 298.15 K (Hartree): -424.225989
Enthalpy at 298.15 K (Hartree): -424.225045
Free energy at 298.15 K (Hartree): -424.267238
Heat capacity at 298.15 K (cal/mol K): 30.967
Atomization energy at 0 K (kcal/mol): -1991.773179355
Atomization energy at 298.15 K (kcal/mol): -2005.4522480461
Atomization enthalpy at 298.15 K (kcal/mol): -2017.307148074
Atomization free energy at 298.15 K (kcal/mol): -1849.7904829791