Molecule SMILES: Cc1[nH]cc(n1)C#N
Rotational constants A, B, C (GHz): 6.48989, 1.33668, 1.11612
Dipole moment mu (Debye): 7.5782
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 998.4585
Zero-point vibrational energy (Hartree): 0.097363
Internal energy at 0 K (Hartree): -357.709319
Internal energy at 298.15 K (Hartree): -357.702208
Enthalpy at 298.15 K (Hartree): -357.701264
Free energy at 298.15 K (Hartree): -357.740992
Heat capacity at 298.15 K (cal/mol K): 25.368
Atomization energy at 0 K (kcal/mol): -1394.645655099
Atomization energy at 298.15 K (kcal/mol): -1401.737761817
Atomization enthalpy at 298.15 K (kcal/mol): -1408.849321314
Atomization free energy at 298.15 K (kcal/mol): -1307.152075229