Molecule SMILES: Cn1ccc(c1)CC#N
Rotational constants A, B, C (GHz): 4.66197, 0.8654, 0.81284
Dipole moment mu (Debye): 5.6896
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1425.1533
Zero-point vibrational energy (Hartree): 0.136951
Internal energy at 0 K (Hartree): -380.922359
Internal energy at 298.15 K (Hartree): -380.913584
Enthalpy at 298.15 K (Hartree): -380.912639
Free energy at 298.15 K (Hartree): -380.957358
Heat capacity at 298.15 K (cal/mol K): 31.166
Atomization energy at 0 K (kcal/mol): -1772.743672941
Atomization energy at 298.15 K (kcal/mol): -1782.3470706771
Atomization enthalpy at 298.15 K (kcal/mol): -1791.829359176
Atomization free energy at 298.15 K (kcal/mol): -1658.461733861