Molecule SMILES: CNC(=NC)C(=O)C=O
Rotational constants A, B, C (GHz): 2.09129, 1.34033, 0.83762
Dipole moment mu (Debye): 5.6286
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.1508
Electronic spatial extent r2 (Bohr^2): 1345.1729
Zero-point vibrational energy (Hartree): 0.13233
Internal energy at 0 K (Hartree): -455.148323
Internal energy at 298.15 K (Hartree): -455.13772
Enthalpy at 298.15 K (Hartree): -455.136776
Free energy at 298.15 K (Hartree): -455.185448
Heat capacity at 298.15 K (cal/mol K): 35.206
Atomization energy at 0 K (kcal/mol): -1641.186411091
Atomization energy at 298.15 K (kcal/mol): -1649.641467357
Atomization enthalpy at 298.15 K (kcal/mol): -1659.124383365
Atomization free energy at 298.15 K (kcal/mol): -1527.726508801