Molecule SMILES: Cn1cncc1CC#N
Rotational constants A, B, C (GHz): 3.14876, 1.26061, 1.00549
Dipole moment mu (Debye): 3.3333
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1158.3703
Zero-point vibrational energy (Hartree): 0.126084
Internal energy at 0 K (Hartree): -396.980957
Internal energy at 298.15 K (Hartree): -396.972624
Enthalpy at 298.15 K (Hartree): -396.971679
Free energy at 298.15 K (Hartree): -397.014597
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1660.910273979
Atomization energy at 298.15 K (kcal/mol): -1669.90185044
Atomization enthalpy at 298.15 K (kcal/mol): -1678.791142934
Atomization free energy at 298.15 K (kcal/mol): -1552.152924135