Molecule SMILES: C(#N)c1nc([nH]n1)O
Rotational constants A, B, C (GHz): 7.17222, 1.38568, 1.16131
Dipole moment mu (Debye): 6.1473
Isotropic polarizability alpha (Bohr^3): 55.04
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 905.0196
Zero-point vibrational energy (Hartree): 0.062973
Internal energy at 0 K (Hartree): -409.676885
Internal energy at 298.15 K (Hartree): -409.670668
Enthalpy at 298.15 K (Hartree): -409.669724
Free energy at 298.15 K (Hartree): -409.707329
Heat capacity at 298.15 K (cal/mol K): 22.463
Atomization energy at 0 K (kcal/mol): -1089.355624
Atomization energy at 298.15 K (kcal/mol): -1094.341810514
Atomization enthalpy at 298.15 K (kcal/mol): -1099.674381996
Atomization free energy at 298.15 K (kcal/mol): -1020.583147636