Molecule SMILES: CC(NC(=N)C#N)C#N
Rotational constants A, B, C (GHz): 3.19135, 0.8911, 0.77638
Dipole moment mu (Debye): 2.6291
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1426.6568
Zero-point vibrational energy (Hartree): 0.111829
Internal energy at 0 K (Hartree): -413.013014
Internal energy at 298.15 K (Hartree): -413.003423
Enthalpy at 298.15 K (Hartree): -413.002479
Free energy at 298.15 K (Hartree): -413.04849
Heat capacity at 298.15 K (cal/mol K): 32.98
Atomization energy at 0 K (kcal/mol): -1532.422158648
Atomization energy at 298.15 K (kcal/mol): -1539.735148534
Atomization enthalpy at 298.15 K (kcal/mol): -1548.032072532
Atomization free energy at 298.15 K (kcal/mol): -1431.194289295