Molecule SMILES: CCc1cc(c[nH]1)C#N
Rotational constants A, B, C (GHz): 5.18311, 0.84843, 0.77253
Dipole moment mu (Debye): 6.7179
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1466.5288
Zero-point vibrational energy (Hartree): 0.137746
Internal energy at 0 K (Hartree): -380.93929
Internal energy at 298.15 K (Hartree): -380.930743
Enthalpy at 298.15 K (Hartree): -380.929798
Free energy at 298.15 K (Hartree): -380.973174
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1783.3680278201
Atomization energy at 298.15 K (kcal/mol): -1793.1144976081
Atomization enthalpy at 298.15 K (kcal/mol): -1802.596786107
Atomization free energy at 298.15 K (kcal/mol): -1668.3864162051