Molecule SMILES: C(c1c(non1)C#N)O
Rotational constants A, B, C (GHz): 2.05855, 1.79676, 1.00948
Dipole moment mu (Debye): 3.2584
Isotropic polarizability alpha (Bohr^3): 62.42
HOMO energy (Hartree): -0.3116
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1073.1217
Zero-point vibrational energy (Hartree): 0.077397
Internal energy at 0 K (Hartree): -468.759853
Internal energy at 298.15 K (Hartree): -468.752125
Enthalpy at 298.15 K (Hartree): -468.751181
Free energy at 298.15 K (Hartree): -468.793145
Heat capacity at 298.15 K (cal/mol K): 26.834
Atomization energy at 0 K (kcal/mol): -1249.499058345
Atomization energy at 298.15 K (kcal/mol): -1255.314811757
Atomization enthalpy at 298.15 K (kcal/mol): -1261.83274774
Atomization free energy at 298.15 K (kcal/mol): -1166.753211569