Molecule SMILES: CC(C)NC(C#N)C#N
Rotational constants A, B, C (GHz): 2.26867, 1.11211, 0.78237
Dipole moment mu (Debye): 4.6263
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1439.7462
Zero-point vibrational energy (Hartree): 0.14586
Internal energy at 0 K (Hartree): -398.137151
Internal energy at 298.15 K (Hartree): -398.126986
Enthalpy at 298.15 K (Hartree): -398.126042
Free energy at 298.15 K (Hartree): -398.173277
Heat capacity at 298.15 K (cal/mol K): 35.73
Atomization energy at 0 K (kcal/mol): -1758.5807948111
Atomization energy at 298.15 K (kcal/mol): -1768.199880272
Atomization enthalpy at 298.15 K (kcal/mol): -1778.275792285
Atomization free energy at 298.15 K (kcal/mol): -1638.012470569