Molecule SMILES: CC1NC(=N)C1(O)C#N
Rotational constants A, B, C (GHz): 2.02262, 1.61014, 1.26722
Dipole moment mu (Debye): 5.6342
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1071.2634
Zero-point vibrational energy (Hartree): 0.123047
Internal energy at 0 K (Hartree): -434.066644
Internal energy at 298.15 K (Hartree): -434.057465
Enthalpy at 298.15 K (Hartree): -434.056521
Free energy at 298.15 K (Hartree): -434.100459
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1578.003784899
Atomization energy at 298.15 K (kcal/mol): -1586.463861237
Atomization enthalpy at 298.15 K (kcal/mol): -1595.35378124
Atomization free energy at 298.15 K (kcal/mol): -1469.100225458