Molecule SMILES: Cc1c(cc(o1)C#N)N
Rotational constants A, B, C (GHz): 3.59095, 1.12226, 0.86058
Dipole moment mu (Debye): 6.0381
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1273.0318
Zero-point vibrational energy (Hartree): 0.112828
Internal energy at 0 K (Hartree): -416.85414
Internal energy at 298.15 K (Hartree): -416.845466
Enthalpy at 298.15 K (Hartree): -416.844521
Free energy at 298.15 K (Hartree): -416.887772
Heat capacity at 298.15 K (cal/mol K): 31.115
Atomization energy at 0 K (kcal/mol): -1593.602403621
Atomization energy at 298.15 K (kcal/mol): -1601.491446769
Atomization enthalpy at 298.15 K (kcal/mol): -1609.787743258
Atomization free energy at 298.15 K (kcal/mol): -1491.577597838