Molecule SMILES: OCC12C3CC1OC2C3
Rotational constants A, B, C (GHz): 2.77398, 1.47056, 1.44465
Dipole moment mu (Debye): 3.1326
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1023.7812
Zero-point vibrational energy (Hartree): 0.159964
Internal energy at 0 K (Hartree): -422.969083
Internal energy at 298.15 K (Hartree): -422.961321
Enthalpy at 298.15 K (Hartree): -422.960377
Free energy at 298.15 K (Hartree): -423.001389
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1825.9200406191
Atomization energy at 298.15 K (kcal/mol): -1837.93621046
Atomization enthalpy at 298.15 K (kcal/mol): -1848.605118478
Atomization free energy at 298.15 K (kcal/mol): -1696.6814245241