Molecule SMILES: OCC1N2CCC12C#N
Rotational constants A, B, C (GHz): 2.93325, 1.17078, 0.97149
Dipole moment mu (Debye): 4.3737
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1219.1462
Zero-point vibrational energy (Hartree): 0.136314
Internal energy at 0 K (Hartree): -417.961342
Internal energy at 298.15 K (Hartree): -417.952843
Enthalpy at 298.15 K (Hartree): -417.951898
Free energy at 298.15 K (Hartree): -417.994875
Heat capacity at 298.15 K (cal/mol K): 31.339
Atomization energy at 0 K (kcal/mol): -1660.530003525
Atomization energy at 298.15 K (kcal/mol): -1670.305966236
Atomization enthalpy at 298.15 K (kcal/mol): -1679.788254735
Atomization free energy at 298.15 K (kcal/mol): -1545.072112579