Molecule SMILES: c1cc(ccc1C#N)N
Rotational constants A, B, C (GHz): 5.60063, 0.99086, 0.84238
Dipole moment mu (Debye): 6.7456
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1281.4866
Zero-point vibrational energy (Hartree): 0.115687
Internal energy at 0 K (Hartree): -379.761534
Internal energy at 298.15 K (Hartree): -379.754013
Enthalpy at 298.15 K (Hartree): -379.753069
Free energy at 298.15 K (Hartree): -379.793371
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -1672.16715793
Atomization energy at 298.15 K (kcal/mol): -1680.780346464
Atomization enthalpy at 298.15 K (kcal/mol): -1689.077270462
Atomization free energy at 298.15 K (kcal/mol): -1569.271997164