Molecule SMILES: CCc1cc(n[nH]1)C#N
Rotational constants A, B, C (GHz): 5.30211, 0.86387, 0.79138
Dipole moment mu (Debye): 7.0698
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1426.9967
Zero-point vibrational energy (Hartree): 0.126245
Internal energy at 0 K (Hartree): -396.976362
Internal energy at 298.15 K (Hartree): -396.967992
Enthalpy at 298.15 K (Hartree): -396.967048
Free energy at 298.15 K (Hartree): -397.010451
Heat capacity at 298.15 K (cal/mol K): 29.99
Atomization energy at 0 K (kcal/mol): -1658.026870124
Atomization energy at 298.15 K (kcal/mol): -1666.995228752
Atomization enthalpy at 298.15 K (kcal/mol): -1675.885148755
Atomization free energy at 298.15 K (kcal/mol): -1549.5512718211