Molecule SMILES: CCc1c(nc[nH]1)C#N
Rotational constants A, B, C (GHz): 2.02665, 1.64145, 0.95937
Dipole moment mu (Debye): 7.4364
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1197.7993
Zero-point vibrational energy (Hartree): 0.126316
Internal energy at 0 K (Hartree): -396.995854
Internal energy at 298.15 K (Hartree): -396.987545
Enthalpy at 298.15 K (Hartree): -396.9866
Free energy at 298.15 K (Hartree): -397.02954
Heat capacity at 298.15 K (cal/mol K): 29.977
Atomization energy at 0 K (kcal/mol): -1670.258275552
Atomization energy at 298.15 K (kcal/mol): -1679.2649122291
Atomization enthalpy at 298.15 K (kcal/mol): -1688.154204723
Atomization free energy at 298.15 K (kcal/mol): -1561.529791122