Molecule SMILES: CC1OC2CCOCC12
Rotational constants A, B, C (GHz): 2.7842, 1.45341, 1.16796
Dipole moment mu (Debye): 0.9429
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1134.6663
Zero-point vibrational energy (Hartree): 0.184653
Internal energy at 0 K (Hartree): -424.217073
Internal energy at 298.15 K (Hartree): -424.208967
Enthalpy at 298.15 K (Hartree): -424.208023
Free energy at 298.15 K (Hartree): -424.249806
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -1981.1933776151
Atomization energy at 298.15 K (kcal/mol): -1994.7707898481
Atomization enthalpy at 298.15 K (kcal/mol): -2006.625689876
Atomization free energy at 298.15 K (kcal/mol): -1838.851746091