Molecule SMILES: OCC1(C#N)C2CCN12
Rotational constants A, B, C (GHz): 2.47174, 1.52974, 1.13363
Dipole moment mu (Debye): 4.2573
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1093.3805
Zero-point vibrational energy (Hartree): 0.136224
Internal energy at 0 K (Hartree): -417.957945
Internal energy at 298.15 K (Hartree): -417.949556
Enthalpy at 298.15 K (Hartree): -417.948612
Free energy at 298.15 K (Hartree): -417.991289
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1658.398355452
Atomization energy at 298.15 K (kcal/mol): -1668.243344153
Atomization enthalpy at 298.15 K (kcal/mol): -1677.726260161
Atomization free energy at 298.15 K (kcal/mol): -1542.821865305