Molecule SMILES: OCC1N2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.82647, 1.22007, 0.98998
Dipole moment mu (Debye): 2.5434
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1196.5571
Zero-point vibrational energy (Hartree): 0.137282
Internal energy at 0 K (Hartree): -417.928414
Internal energy at 298.15 K (Hartree): -417.920375
Enthalpy at 298.15 K (Hartree): -417.919431
Free energy at 298.15 K (Hartree): -417.961489
Heat capacity at 298.15 K (cal/mol K): 30.25
Atomization energy at 0 K (kcal/mol): -1639.867387173
Atomization energy at 298.15 K (kcal/mol): -1649.9320040241
Atomization enthalpy at 298.15 K (kcal/mol): -1659.414920032
Atomization free energy at 298.15 K (kcal/mol): -1524.122097105