Molecule SMILES: CC1(CC#N)NC1C#N
Rotational constants A, B, C (GHz): 4.86292, 0.86406, 0.82124
Dipole moment mu (Debye): 3.4565
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1357.4887
Zero-point vibrational energy (Hartree): 0.123449
Internal energy at 0 K (Hartree): -396.932428
Internal energy at 298.15 K (Hartree): -396.923349
Enthalpy at 298.15 K (Hartree): -396.922405
Free energy at 298.15 K (Hartree): -396.966727
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1630.457889718
Atomization energy at 298.15 K (kcal/mol): -1638.981344465
Atomization enthalpy at 298.15 K (kcal/mol): -1647.871264468
Atomization free energy at 298.15 K (kcal/mol): -1522.114068305