Molecule SMILES: CCC1OC2COCC12
Rotational constants A, B, C (GHz): 2.93696, 1.28556, 1.17609
Dipole moment mu (Debye): 1.9884
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1177.0177
Zero-point vibrational energy (Hartree): 0.184007
Internal energy at 0 K (Hartree): -424.220882
Internal energy at 298.15 K (Hartree): -424.212601
Enthalpy at 298.15 K (Hartree): -424.211657
Free energy at 298.15 K (Hartree): -424.253909
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1983.5835593961
Atomization energy at 298.15 K (kcal/mol): -1997.051157554
Atomization enthalpy at 298.15 K (kcal/mol): -2008.906057582
Atomization free energy at 298.15 K (kcal/mol): -1841.4264155181