Molecule SMILES: c1cc(n2c1CC2)C#N
Rotational constants A, B, C (GHz): 3.34638, 1.43005, 1.01483
Dipole moment mu (Debye): 5.2975
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1104.5674
Zero-point vibrational energy (Hartree): 0.115519
Internal energy at 0 K (Hartree): -379.694458
Internal energy at 298.15 K (Hartree): -379.687233
Enthalpy at 298.15 K (Hartree): -379.686289
Free energy at 298.15 K (Hartree): -379.72664
Heat capacity at 298.15 K (cal/mol K): 26.855
Atomization energy at 0 K (kcal/mol): -1630.076364246
Atomization energy at 298.15 K (kcal/mol): -1638.8752954441
Atomization enthalpy at 298.15 K (kcal/mol): -1647.172219442
Atomization free energy at 298.15 K (kcal/mol): -1527.397694085