Molecule SMILES: CC1CC2OCC2O1
Rotational constants A, B, C (GHz): 3.26768, 2.02581, 1.94837
Dipole moment mu (Debye): 0.9358
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 810.3928
Zero-point vibrational energy (Hartree): 0.155168
Internal energy at 0 K (Hartree): -384.93211
Internal energy at 298.15 K (Hartree): -384.925115
Enthalpy at 298.15 K (Hartree): -384.92417
Free energy at 298.15 K (Hartree): -384.963156
Heat capacity at 298.15 K (cal/mol K): 27.225
Atomization energy at 0 K (kcal/mol): -1706.5672013101
Atomization energy at 298.15 K (kcal/mol): -1718.1754903011
Atomization enthalpy at 298.15 K (kcal/mol): -1728.251402314
Atomization free energy at 298.15 K (kcal/mol): -1585.6650422801