Molecule SMILES: CC1COCC2OC12
Rotational constants A, B, C (GHz): 3.18702, 2.17076, 1.4914
Dipole moment mu (Debye): 1.0967
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 876.6638
Zero-point vibrational energy (Hartree): 0.155061
Internal energy at 0 K (Hartree): -384.928349
Internal energy at 298.15 K (Hartree): -384.921123
Enthalpy at 298.15 K (Hartree): -384.920179
Free energy at 298.15 K (Hartree): -384.959599
Heat capacity at 298.15 K (cal/mol K): 27.877
Atomization energy at 0 K (kcal/mol): -1704.2071399611
Atomization energy at 298.15 K (kcal/mol): -1715.670474373
Atomization enthalpy at 298.15 K (kcal/mol): -1725.747013895
Atomization free energy at 298.15 K (kcal/mol): -1583.432992767