Molecule SMILES: Cc1c([nH]c(n1)O)C#N
Rotational constants A, B, C (GHz): 2.93951, 1.30585, 0.90927
Dipole moment mu (Debye): 3.9588
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1188.8116
Zero-point vibrational energy (Hartree): 0.102154
Internal energy at 0 K (Hartree): -432.939118
Internal energy at 298.15 K (Hartree): -432.930933
Enthalpy at 298.15 K (Hartree): -432.929989
Free energy at 298.15 K (Hartree): -432.971994
Heat capacity at 298.15 K (cal/mol K): 29.759
Atomization energy at 0 K (kcal/mol): -1498.3226920791
Atomization energy at 298.15 K (kcal/mol): -1505.629406875
Atomization enthalpy at 298.15 K (kcal/mol): -1513.333334868
Atomization free energy at 298.15 K (kcal/mol): -1402.200863459