Molecule SMILES: CC(N)(CC#N)C#N
Rotational constants A, B, C (GHz): 4.01498, 1.29731, 1.23789
Dipole moment mu (Debye): 0.6923
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 999.079
Zero-point vibrational energy (Hartree): 0.117983
Internal energy at 0 K (Hartree): -358.866376
Internal energy at 298.15 K (Hartree): -358.85767
Enthalpy at 298.15 K (Hartree): -358.856725
Free energy at 298.15 K (Hartree): -358.89938
Heat capacity at 298.15 K (cal/mol K): 31.139
Atomization energy at 0 K (kcal/mol): -1492.857716198
Atomization energy at 298.15 K (kcal/mol): -1500.726051549
Atomization enthalpy at 298.15 K (kcal/mol): -1509.022975547
Atomization free energy at 298.15 K (kcal/mol): -1392.828389035