Molecule SMILES: OCC1CN2CC12
Rotational constants A, B, C (GHz): 6.38394, 1.80598, 1.64978
Dipole moment mu (Debye): 2.6465
Isotropic polarizability alpha (Bohr^3): 59.83
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 778.0691
Zero-point vibrational energy (Hartree): 0.137609
Internal energy at 0 K (Hartree): -325.715957
Internal energy at 298.15 K (Hartree): -325.709188
Enthalpy at 298.15 K (Hartree): -325.708244
Free energy at 298.15 K (Hartree): -325.746759
Heat capacity at 298.15 K (cal/mol K): 25.107
Atomization energy at 0 K (kcal/mol): -1462.8489808
Atomization energy at 298.15 K (kcal/mol): -1472.821353828
Atomization enthalpy at 298.15 K (kcal/mol): -1481.712528849
Atomization free energy at 298.15 K (kcal/mol): -1357.554225618