Molecule SMILES: CC1NC1(CC#N)C#N
Rotational constants A, B, C (GHz): 2.16073, 1.33298, 0.96109
Dipole moment mu (Debye): 5.9614
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1235.5755
Zero-point vibrational energy (Hartree): 0.12363
Internal energy at 0 K (Hartree): -396.931657
Internal energy at 298.15 K (Hartree): -396.922496
Enthalpy at 298.15 K (Hartree): -396.921552
Free energy at 298.15 K (Hartree): -396.966177
Heat capacity at 298.15 K (cal/mol K): 32.364
Atomization energy at 0 K (kcal/mol): -1629.974080279
Atomization energy at 298.15 K (kcal/mol): -1638.4460792881
Atomization enthalpy at 298.15 K (kcal/mol): -1647.335999291
Atomization free energy at 298.15 K (kcal/mol): -1521.7689383551