Molecule SMILES: c1c([nH]c(c1O)O)C#N
Rotational constants A, B, C (GHz): 3.88468, 1.08843, 0.85133
Dipole moment mu (Debye): 5.0543
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1228.2081
Zero-point vibrational energy (Hartree): 0.089671
Internal energy at 0 K (Hartree): -452.787835
Internal energy at 298.15 K (Hartree): -452.779571
Enthalpy at 298.15 K (Hartree): -452.778626
Free energy at 298.15 K (Hartree): -452.820593
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1415.662186527
Atomization energy at 298.15 K (kcal/mol): -1422.030775368
Atomization enthalpy at 298.15 K (kcal/mol): -1429.141079847
Atomization free energy at 298.15 K (kcal/mol): -1326.203875978