Molecule SMILES: CCc1c[nH]c(n1)C#N
Rotational constants A, B, C (GHz): 4.15181, 0.96262, 0.81897
Dipole moment mu (Debye): 5.3823
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1376.4504
Zero-point vibrational energy (Hartree): 0.125996
Internal energy at 0 K (Hartree): -396.992156
Internal energy at 298.15 K (Hartree): -396.983823
Enthalpy at 298.15 K (Hartree): -396.982879
Free energy at 298.15 K (Hartree): -397.025838
Heat capacity at 298.15 K (cal/mol K): 30.136
Atomization energy at 0 K (kcal/mol): -1667.9377472701
Atomization energy at 298.15 K (kcal/mol): -1676.929323731
Atomization enthalpy at 298.15 K (kcal/mol): -1685.819243734
Atomization free energy at 298.15 K (kcal/mol): -1559.2067528041