Molecule SMILES: C1Cn2c1c(nn2)C#N
Rotational constants A, B, C (GHz): 3.74627, 1.35433, 1.00754
Dipole moment mu (Debye): 7.4447
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1084.201
Zero-point vibrational energy (Hartree): 0.091712
Internal energy at 0 K (Hartree): -411.762384
Internal energy at 298.15 K (Hartree): -411.755551
Enthalpy at 298.15 K (Hartree): -411.754607
Free energy at 298.15 K (Hartree): -411.794059
Heat capacity at 298.15 K (cal/mol K): 24.898
Atomization energy at 0 K (kcal/mol): -1375.492197892
Atomization energy at 298.15 K (kcal/mol): -1382.7587521121
Atomization enthalpy at 298.15 K (kcal/mol): -1389.8696841
Atomization free energy at 298.15 K (kcal/mol): -1285.250128602