Molecule SMILES: CC1(CCN=CO1)C#N
Rotational constants A, B, C (GHz): 2.39045, 1.5459, 1.39579
Dipole moment mu (Debye): 3.7525
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1024.4932
Zero-point vibrational energy (Hartree): 0.136634
Internal energy at 0 K (Hartree): -418.037569
Internal energy at 298.15 K (Hartree): -418.029337
Enthalpy at 298.15 K (Hartree): -418.028392
Free energy at 298.15 K (Hartree): -418.070246
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1708.3631320681
Atomization energy at 298.15 K (kcal/mol): -1718.3066396821
Atomization enthalpy at 298.15 K (kcal/mol): -1727.788928181
Atomization free energy at 298.15 K (kcal/mol): -1592.368093418