Molecule SMILES: CCc1c([nH]cn1)C#N
Rotational constants A, B, C (GHz): 2.10848, 1.57585, 0.95173
Dipole moment mu (Debye): 3.3209
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1205.222
Zero-point vibrational energy (Hartree): 0.126287
Internal energy at 0 K (Hartree): -396.996688
Internal energy at 298.15 K (Hartree): -396.988348
Enthalpy at 298.15 K (Hartree): -396.987404
Free energy at 298.15 K (Hartree): -397.030501
Heat capacity at 298.15 K (cal/mol K): 30.022
Atomization energy at 0 K (kcal/mol): -1670.781618058
Atomization energy at 298.15 K (kcal/mol): -1679.768801956
Atomization enthalpy at 298.15 K (kcal/mol): -1688.658721959
Atomization free energy at 298.15 K (kcal/mol): -1562.1328272711