Molecule SMILES: c1nc(c(o1)C#N)O
Rotational constants A, B, C (GHz): 3.76332, 1.99376, 1.30329
Dipole moment mu (Debye): 4.6532
Isotropic polarizability alpha (Bohr^3): 57.41
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 821.5823
Zero-point vibrational energy (Hartree): 0.062123
Internal energy at 0 K (Hartree): -413.499938
Internal energy at 298.15 K (Hartree): -413.493744
Enthalpy at 298.15 K (Hartree): -413.492799
Free energy at 298.15 K (Hartree): -413.530493
Heat capacity at 298.15 K (cal/mol K): 22.256
Atomization energy at 0 K (kcal/mol): -1139.194898816
Atomization energy at 298.15 K (kcal/mol): -1144.196145546
Atomization enthalpy at 298.15 K (kcal/mol): -1149.528089519
Atomization free energy at 298.15 K (kcal/mol): -1070.852266117