Molecule SMILES: Cc1ccccc1C#N
Rotational constants A, B, C (GHz): 2.88554, 1.50335, 0.99444
Dipole moment mu (Debye): 4.2589
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1136.6121
Zero-point vibrational energy (Hartree): 0.126354
Internal energy at 0 K (Hartree): -363.708036
Internal energy at 298.15 K (Hartree): -363.700186
Enthalpy at 298.15 K (Hartree): -363.699242
Free energy at 298.15 K (Hartree): -363.740712
Heat capacity at 298.15 K (cal/mol K): 29.228
Atomization energy at 0 K (kcal/mol): -1787.2008527921
Atomization energy at 298.15 K (kcal/mol): -1796.4967711181
Atomization enthalpy at 298.15 K (kcal/mol): -1805.386691121
Atomization free energy at 298.15 K (kcal/mol): -1678.45479811