Molecule SMILES: c1c(c2n(n1)CC2)C#N
Rotational constants A, B, C (GHz): 3.63088, 1.34473, 0.99375
Dipole moment mu (Debye): 5.4901
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1109.2627
Zero-point vibrational energy (Hartree): 0.10417
Internal energy at 0 K (Hartree): -395.733114
Internal energy at 298.15 K (Hartree): -395.726137
Enthalpy at 298.15 K (Hartree): -395.725193
Free energy at 298.15 K (Hartree): -395.765013
Heat capacity at 298.15 K (cal/mol K): 25.631
Atomization energy at 0 K (kcal/mol): -1505.729180806
Atomization energy at 298.15 K (kcal/mol): -1513.794553983
Atomization enthalpy at 298.15 K (kcal/mol): -1521.498481976
Atomization free energy at 298.15 K (kcal/mol): -1409.2502995651