Molecule SMILES: CC1(N)C(C#N)C1C#N
Rotational constants A, B, C (GHz): 1.87995, 1.59315, 1.12506
Dipole moment mu (Debye): 6.4963
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1127.9871
Zero-point vibrational energy (Hartree): 0.123473
Internal energy at 0 K (Hartree): -396.938789
Internal energy at 298.15 K (Hartree): -396.92954
Enthalpy at 298.15 K (Hartree): -396.928596
Free energy at 298.15 K (Hartree): -396.97263
Heat capacity at 298.15 K (cal/mol K): 33.559
Atomization energy at 0 K (kcal/mol): -1634.449474467
Atomization energy at 298.15 K (kcal/mol): -1642.866252684
Atomization enthalpy at 298.15 K (kcal/mol): -1651.756172687
Atomization free energy at 298.15 K (kcal/mol): -1525.818253932