Molecule SMILES: c1c(nc(o1)CC#N)O
Rotational constants A, B, C (GHz): 5.00272, 0.91954, 0.85763
Dipole moment mu (Debye): 3.4685
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1280.4481
Zero-point vibrational energy (Hartree): 0.089794
Internal energy at 0 K (Hartree): -452.787928
Internal energy at 298.15 K (Hartree): -452.780149
Enthalpy at 298.15 K (Hartree): -452.779205
Free energy at 298.15 K (Hartree): -452.82144
Heat capacity at 298.15 K (cal/mol K): 27.767
Atomization energy at 0 K (kcal/mol): -1415.7205448641
Atomization energy at 298.15 K (kcal/mol): -1422.39347557
Atomization enthalpy at 298.15 K (kcal/mol): -1429.504407558
Atomization free energy at 298.15 K (kcal/mol): -1326.735376101