Molecule SMILES: OCC12NCC1C2C#N
Rotational constants A, B, C (GHz): 2.41726, 1.36711, 1.10498
Dipole moment mu (Debye): 4.8952
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1140.5437
Zero-point vibrational energy (Hartree): 0.136318
Internal energy at 0 K (Hartree): -417.962145
Internal energy at 298.15 K (Hartree): -417.953591
Enthalpy at 298.15 K (Hartree): -417.952647
Free energy at 298.15 K (Hartree): -417.995728
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1661.0338932521
Atomization energy at 298.15 K (kcal/mol): -1670.7753429681
Atomization enthalpy at 298.15 K (kcal/mol): -1680.258258976
Atomization free energy at 298.15 K (kcal/mol): -1545.607377756