Molecule SMILES: OC1=C(O)N=CC(=N)O1
Rotational constants A, B, C (GHz): 3.07711, 1.50711, 1.01163
Dipole moment mu (Debye): 1.6689
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1315
Electronic spatial extent r2 (Bohr^2): 1066.3061
Zero-point vibrational energy (Hartree): 0.088549
Internal energy at 0 K (Hartree): -489.899749
Internal energy at 298.15 K (Hartree): -489.891986
Enthalpy at 298.15 K (Hartree): -489.891042
Free energy at 298.15 K (Hartree): -489.931907
Heat capacity at 298.15 K (cal/mol K): 29.221
Atomization energy at 0 K (kcal/mol): -1349.2133759901
Atomization energy at 298.15 K (kcal/mol): -1355.895719331
Atomization enthalpy at 298.15 K (kcal/mol): -1363.006651319
Atomization free energy at 298.15 K (kcal/mol): -1259.1225363691