Molecule SMILES: Cc1cnn(c1C#N)C
Rotational constants A, B, C (GHz): 2.01367, 1.94641, 1.00226
Dipole moment mu (Debye): 2.0995
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1140.9987
Zero-point vibrational energy (Hartree): 0.124911
Internal energy at 0 K (Hartree): -396.976322
Internal energy at 298.15 K (Hartree): -396.967257
Enthalpy at 298.15 K (Hartree): -396.966313
Free energy at 298.15 K (Hartree): -397.012243
Heat capacity at 298.15 K (cal/mol K): 30.722
Atomization energy at 0 K (kcal/mol): -1658.001769764
Atomization energy at 298.15 K (kcal/mol): -1666.5340096371
Atomization enthalpy at 298.15 K (kcal/mol): -1675.42392964
Atomization free energy at 298.15 K (kcal/mol): -1550.675767949