Molecule SMILES: CC(C#N)C#N
Rotational constants A, B, C (GHz): 5.61395, 2.83765, 2.00723
Dipole moment mu (Debye): 4.1272
Isotropic polarizability alpha (Bohr^3): 47.23
HOMO energy (Hartree): -0.3433
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 583.9904
Zero-point vibrational energy (Hartree): 0.072887
Internal energy at 0 K (Hartree): -264.235803
Internal energy at 298.15 K (Hartree): -264.229597
Enthalpy at 298.15 K (Hartree): -264.228653
Free energy at 298.15 K (Hartree): -264.265543
Heat capacity at 298.15 K (cal/mol K): 20.75
Atomization energy at 0 K (kcal/mol): -1054.152996609
Atomization energy at 298.15 K (kcal/mol): -1059.146713231
Atomization enthalpy at 298.15 K (kcal/mol): -1064.480539731
Atomization free energy at 298.15 K (kcal/mol): -990.694266457