Molecule SMILES: Cc1ccnn1CC#N
Rotational constants A, B, C (GHz): 2.94028, 1.32393, 1.03835
Dipole moment mu (Debye): 3.4083
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1143.4352
Zero-point vibrational energy (Hartree): 0.125526
Internal energy at 0 K (Hartree): -396.963849
Internal energy at 298.15 K (Hartree): -396.955497
Enthalpy at 298.15 K (Hartree): -396.954553
Free energy at 298.15 K (Hartree): -396.997688
Heat capacity at 298.15 K (cal/mol K): 29.749
Atomization energy at 0 K (kcal/mol): -1650.174850007
Atomization energy at 298.15 K (kcal/mol): -1659.154503797
Atomization enthalpy at 298.15 K (kcal/mol): -1668.0444238
Atomization free energy at 298.15 K (kcal/mol): -1541.542374454