Molecule SMILES: CCc1cc([nH]n1)C#N
Rotational constants A, B, C (GHz): 4.91091, 0.88512, 0.79381
Dipole moment mu (Debye): 2.679
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1418.3793
Zero-point vibrational energy (Hartree): 0.126127
Internal energy at 0 K (Hartree): -396.976058
Internal energy at 298.15 K (Hartree): -396.967667
Enthalpy at 298.15 K (Hartree): -396.966723
Free energy at 298.15 K (Hartree): -397.01008
Heat capacity at 298.15 K (cal/mol K): 30.102
Atomization energy at 0 K (kcal/mol): -1657.836107388
Atomization energy at 298.15 K (kcal/mol): -1666.791288327
Atomization enthalpy at 298.15 K (kcal/mol): -1675.68120833
Atomization free energy at 298.15 K (kcal/mol): -1549.3184659821