Molecule SMILES: Cc1ccc([nH]1)C#N
Rotational constants A, B, C (GHz): 5.97723, 1.33404, 1.09809
Dipole moment mu (Debye): 4.9778
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1024.5245
Zero-point vibrational energy (Hartree): 0.10898
Internal energy at 0 K (Hartree): -341.650841
Internal energy at 298.15 K (Hartree): -341.643526
Enthalpy at 298.15 K (Hartree): -341.642581
Free energy at 298.15 K (Hartree): -341.682628
Heat capacity at 298.15 K (cal/mol K): 26.513
Atomization energy at 0 K (kcal/mol): -1506.5543551411
Atomization energy at 298.15 K (kcal/mol): -1514.4076302761
Atomization enthalpy at 298.15 K (kcal/mol): -1522.111558269
Atomization free energy at 298.15 K (kcal/mol): -1412.7549373301