Molecule SMILES: CC1(C#N)C(N)C1C#N
Rotational constants A, B, C (GHz): 2.62808, 1.20093, 1.07739
Dipole moment mu (Debye): 2.6133
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1164.4251
Zero-point vibrational energy (Hartree): 0.123451
Internal energy at 0 K (Hartree): -396.939579
Internal energy at 298.15 K (Hartree): -396.930097
Enthalpy at 298.15 K (Hartree): -396.929153
Free energy at 298.15 K (Hartree): -396.973832
Heat capacity at 298.15 K (cal/mol K): 33.728
Atomization energy at 0 K (kcal/mol): -1634.945206577
Atomization energy at 298.15 K (kcal/mol): -1643.215775197
Atomization enthalpy at 298.15 K (kcal/mol): -1652.1056952
Atomization free energy at 298.15 K (kcal/mol): -1526.57251975