Molecule SMILES: CC1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.5049, 1.9432, 1.50444
Dipole moment mu (Debye): 6.1156
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.3063
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 886.2328
Zero-point vibrational energy (Hartree): 0.107037
Internal energy at 0 K (Hartree): -341.602896
Internal energy at 298.15 K (Hartree): -341.595012
Enthalpy at 298.15 K (Hartree): -341.594068
Free energy at 298.15 K (Hartree): -341.63532
Heat capacity at 298.15 K (cal/mol K): 27.797
Atomization energy at 0 K (kcal/mol): -1476.468436136
Atomization energy at 298.15 K (kcal/mol): -1483.96465865
Atomization enthalpy at 298.15 K (kcal/mol): -1491.669214152
Atomization free energy at 298.15 K (kcal/mol): -1383.068741558