Molecule SMILES: C(c1nc(no1)C#N)O
Rotational constants A, B, C (GHz): 4.29334, 1.00968, 0.82467
Dipole moment mu (Debye): 3.7138
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.3067
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1266.6668
Zero-point vibrational energy (Hartree): 0.077547
Internal energy at 0 K (Hartree): -468.800801
Internal energy at 298.15 K (Hartree): -468.793001
Enthalpy at 298.15 K (Hartree): -468.792057
Free energy at 298.15 K (Hartree): -468.834073
Heat capacity at 298.15 K (cal/mol K): 26.762
Atomization energy at 0 K (kcal/mol): -1275.194296877
Atomization energy at 298.15 K (kcal/mol): -1280.964869641
Atomization enthalpy at 298.15 K (kcal/mol): -1287.482805624
Atomization free energy at 298.15 K (kcal/mol): -1192.435899921