Molecule SMILES: OCC1CN2CC12C#N
Rotational constants A, B, C (GHz): 2.68684, 1.20593, 0.96706
Dipole moment mu (Debye): 4.9567
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1223.8404
Zero-point vibrational energy (Hartree): 0.1361
Internal energy at 0 K (Hartree): -417.962823
Internal energy at 298.15 K (Hartree): -417.954277
Enthalpy at 298.15 K (Hartree): -417.953333
Free energy at 298.15 K (Hartree): -417.996404
Heat capacity at 298.15 K (cal/mol K): 31.344
Atomization energy at 0 K (kcal/mol): -1661.4593443541
Atomization energy at 298.15 K (kcal/mol): -1671.2058141421
Atomization enthalpy at 298.15 K (kcal/mol): -1680.68873015
Atomization free energy at 298.15 K (kcal/mol): -1546.03157384