Molecule SMILES: OCC(O)C12CN1CC2
Rotational constants A, B, C (GHz): 2.24906, 1.47523, 1.17565
Dipole moment mu (Debye): 3.3444
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1140.7801
Zero-point vibrational energy (Hartree): 0.171035
Internal energy at 0 K (Hartree): -440.227648
Internal energy at 298.15 K (Hartree): -440.218772
Enthalpy at 298.15 K (Hartree): -440.217827
Free energy at 298.15 K (Hartree): -440.261392
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -1839.2251139461
Atomization energy at 298.15 K (kcal/mol): -1851.430163996
Atomization enthalpy at 298.15 K (kcal/mol): -1862.69144051
Atomization free energy at 298.15 K (kcal/mol): -1703.8952679881