Molecule SMILES: CC(N=C(N)C#N)C#N
Rotational constants A, B, C (GHz): 3.2122, 0.88689, 0.77701
Dipole moment mu (Debye): 6.5776
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1430.6183
Zero-point vibrational energy (Hartree): 0.111242
Internal energy at 0 K (Hartree): -413.007729
Internal energy at 298.15 K (Hartree): -412.998125
Enthalpy at 298.15 K (Hartree): -412.997181
Free energy at 298.15 K (Hartree): -413.042718
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -1529.105773583
Atomization energy at 298.15 K (kcal/mol): -1536.410605852
Atomization enthalpy at 298.15 K (kcal/mol): -1544.70752985
Atomization free energy at 298.15 K (kcal/mol): -1427.572307347