Molecule SMILES: Cn1ccc(n1)CC#N
Rotational constants A, B, C (GHz): 5.15029, 0.89627, 0.81529
Dipole moment mu (Debye): 5.2568
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1382.1099
Zero-point vibrational energy (Hartree): 0.12548
Internal energy at 0 K (Hartree): -396.969649
Internal energy at 298.15 K (Hartree): -396.961044
Enthalpy at 298.15 K (Hartree): -396.9601
Free energy at 298.15 K (Hartree): -397.005169
Heat capacity at 298.15 K (cal/mol K): 29.816
Atomization energy at 0 K (kcal/mol): -1653.814402207
Atomization energy at 298.15 K (kcal/mol): -1662.6352962201
Atomization enthalpy at 298.15 K (kcal/mol): -1671.525216223
Atomization free energy at 298.15 K (kcal/mol): -1546.2367692831