Molecule SMILES: CNC(=NC)C(O)C#N
Rotational constants A, B, C (GHz): 1.90259, 1.37142, 0.93593
Dipole moment mu (Debye): 1.7581
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1303.4346
Zero-point vibrational energy (Hartree): 0.145457
Internal energy at 0 K (Hartree): -435.26388
Internal energy at 298.15 K (Hartree): -435.253107
Enthalpy at 298.15 K (Hartree): -435.252163
Free energy at 298.15 K (Hartree): -435.30092
Heat capacity at 298.15 K (cal/mol K): 36.631
Atomization energy at 0 K (kcal/mol): -1701.428530109
Atomization energy at 298.15 K (kcal/mol): -1710.665462589
Atomization enthalpy at 298.15 K (kcal/mol): -1720.741374602
Atomization free energy at 298.15 K (kcal/mol): -1581.177725421