Molecule SMILES: CN=CNC(=NC)C=O
Rotational constants A, B, C (GHz): 3.30313, 0.96365, 0.77515
Dipole moment mu (Debye): 3.415
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1486.518
Zero-point vibrational energy (Hartree): 0.145109
Internal energy at 0 K (Hartree): -435.269495
Internal energy at 298.15 K (Hartree): -435.259319
Enthalpy at 298.15 K (Hartree): -435.258375
Free energy at 298.15 K (Hartree): -435.305397
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -1704.951993144
Atomization energy at 298.15 K (kcal/mol): -1714.563548497
Atomization enthalpy at 298.15 K (kcal/mol): -1724.63946051
Atomization free energy at 298.15 K (kcal/mol): -1583.987083214