Molecule SMILES: C1CCN=C(NC1)C#N
Rotational constants A, B, C (GHz): 3.33042, 1.18376, 0.91489
Dipole moment mu (Debye): 5.4077
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1254.6518
Zero-point vibrational energy (Hartree): 0.150556
Internal energy at 0 K (Hartree): -398.151817
Internal energy at 298.15 K (Hartree): -398.14357
Enthalpy at 298.15 K (Hartree): -398.142626
Free energy at 298.15 K (Hartree): -398.184973
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -1767.783841805
Atomization energy at 298.15 K (kcal/mol): -1778.6064895281
Atomization enthalpy at 298.15 K (kcal/mol): -1788.682401541
Atomization free energy at 298.15 K (kcal/mol): -1645.351815833