Molecule SMILES: OCC1CN2CC1(O)C2
Rotational constants A, B, C (GHz): 2.64028, 1.41698, 1.1096
Dipole moment mu (Debye): 2.0404
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1141.6357
Zero-point vibrational energy (Hartree): 0.172255
Internal energy at 0 K (Hartree): -440.237657
Internal energy at 298.15 K (Hartree): -440.229297
Enthalpy at 298.15 K (Hartree): -440.228353
Free energy at 298.15 K (Hartree): -440.270419
Heat capacity at 298.15 K (cal/mol K): 32.953
Atomization energy at 0 K (kcal/mol): -1845.5058515271
Atomization energy at 298.15 K (kcal/mol): -1858.034696221
Atomization enthalpy at 298.15 K (kcal/mol): -1869.2966002441
Atomization free energy at 298.15 K (kcal/mol): -1709.559791731