Molecule SMILES: CC(C)(C(C#N)C#N)N
Rotational constants A, B, C (GHz): 1.81019, 1.65304, 1.08121
Dipole moment mu (Debye): 4.5681
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1169.7242
Zero-point vibrational energy (Hartree): 0.145764
Internal energy at 0 K (Hartree): -398.152317
Internal energy at 298.15 K (Hartree): -398.142211
Enthalpy at 298.15 K (Hartree): -398.141267
Free energy at 298.15 K (Hartree): -398.186904
Heat capacity at 298.15 K (cal/mol K): 36.771
Atomization energy at 0 K (kcal/mol): -1768.097596305
Atomization energy at 298.15 K (kcal/mol): -1777.753704797
Atomization enthalpy at 298.15 K (kcal/mol): -1787.82961681
Atomization free energy at 298.15 K (kcal/mol): -1646.5635357121