Molecule SMILES: c1c(c(c([nH]1)O)N)C#N
Rotational constants A, B, C (GHz): 3.30352, 1.2845, 0.92943
Dipole moment mu (Debye): 4.4047
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1153.8504
Zero-point vibrational energy (Hartree): 0.103035
Internal energy at 0 K (Hartree): -432.914673
Internal energy at 298.15 K (Hartree): -432.906512
Enthalpy at 298.15 K (Hartree): -432.905568
Free energy at 298.15 K (Hartree): -432.947242
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1482.983234574
Atomization energy at 298.15 K (kcal/mol): -1490.305009586
Atomization enthalpy at 298.15 K (kcal/mol): -1498.008937579
Atomization free energy at 298.15 K (kcal/mol): -1386.668760691