Molecule SMILES: OCC1(CN2CC2)CN1
Rotational constants A, B, C (GHz): 3.206, 0.97284, 0.8814
Dipole moment mu (Debye): 1.8791
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1402.3028
Zero-point vibrational energy (Hartree): 0.182258
Internal energy at 0 K (Hartree): -420.33706
Internal energy at 298.15 K (Hartree): -420.327478
Enthalpy at 298.15 K (Hartree): -420.326534
Free energy at 298.15 K (Hartree): -420.372046
Heat capacity at 298.15 K (cal/mol K): 35.234
Atomization energy at 0 K (kcal/mol): -1895.611190159
Atomization energy at 298.15 K (kcal/mol): -1908.2617715991
Atomization enthalpy at 298.15 K (kcal/mol): -1920.116671627
Atomization free energy at 298.15 K (kcal/mol): -1754.323146246