Molecule SMILES: Cn1cc(cn1)CC#N
Rotational constants A, B, C (GHz): 3.80529, 1.01791, 0.81125
Dipole moment mu (Debye): 2.0926
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1348.6503
Zero-point vibrational energy (Hartree): 0.125602
Internal energy at 0 K (Hartree): -396.966704
Internal energy at 298.15 K (Hartree): -396.958094
Enthalpy at 298.15 K (Hartree): -396.95715
Free energy at 298.15 K (Hartree): -397.002006
Heat capacity at 298.15 K (cal/mol K): 29.741
Atomization energy at 0 K (kcal/mol): -1651.966388202
Atomization energy at 298.15 K (kcal/mol): -1660.7841446701
Atomization enthalpy at 298.15 K (kcal/mol): -1669.674064673
Atomization free energy at 298.15 K (kcal/mol): -1544.251958316