Molecule SMILES: OC1CCCC1C#N
Rotational constants A, B, C (GHz): 2.68299, 2.0428, 1.44605
Dipole moment mu (Debye): 3.623
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 905.2598
Zero-point vibrational energy (Hartree): 0.14385
Internal energy at 0 K (Hartree): -363.893031
Internal energy at 298.15 K (Hartree): -363.885248
Enthalpy at 298.15 K (Hartree): -363.884304
Free energy at 298.15 K (Hartree): -363.925898
Heat capacity at 298.15 K (cal/mol K): 28.646
Atomization energy at 0 K (kcal/mol): -1670.1164585181
Atomization energy at 298.15 K (kcal/mol): -1680.3417176731
Atomization enthalpy at 298.15 K (kcal/mol): -1689.82526119
Atomization free energy at 298.15 K (kcal/mol): -1556.990391016