Molecule SMILES: Cn1ccnc1CC#N
Rotational constants A, B, C (GHz): 3.13813, 1.29847, 1.02158
Dipole moment mu (Debye): 3.9359
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1145.5016
Zero-point vibrational energy (Hartree): 0.125765
Internal energy at 0 K (Hartree): -396.982944
Internal energy at 298.15 K (Hartree): -396.974475
Enthalpy at 298.15 K (Hartree): -396.973531
Free energy at 298.15 K (Hartree): -397.017248
Heat capacity at 298.15 K (cal/mol K): 29.759
Atomization energy at 0 K (kcal/mol): -1662.157134362
Atomization energy at 298.15 K (kcal/mol): -1671.063369599
Atomization enthalpy at 298.15 K (kcal/mol): -1679.953289602
Atomization free energy at 298.15 K (kcal/mol): -1553.816450494