Molecule SMILES: CC12C3C4C(N14)C23C#N
Rotational constants A, B, C (GHz): 2.92536, 1.67449, 1.29433
Dipole moment mu (Debye): 3.373
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 971.6231
Zero-point vibrational energy (Hartree): 0.112242
Internal energy at 0 K (Hartree): -379.569778
Internal energy at 298.15 K (Hartree): -379.562475
Enthalpy at 298.15 K (Hartree): -379.561531
Free energy at 298.15 K (Hartree): -379.601483
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1551.838542126
Atomization energy at 298.15 K (kcal/mol): -1560.5885276221
Atomization enthalpy at 298.15 K (kcal/mol): -1568.88545162
Atomization free energy at 298.15 K (kcal/mol): -1448.860550172