Molecule SMILES: N=C1C=COC(C=O)=N1
Rotational constants A, B, C (GHz): 3.84758, 1.24756, 0.94209
Dipole moment mu (Debye): 1.2272
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0993
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1137.6185
Zero-point vibrational energy (Hartree): 0.090111
Internal energy at 0 K (Hartree): -452.774604
Internal energy at 298.15 K (Hartree): -452.767342
Enthalpy at 298.15 K (Hartree): -452.766398
Free energy at 298.15 K (Hartree): -452.806864
Heat capacity at 298.15 K (cal/mol K): 26.32
Atomization energy at 0 K (kcal/mol): -1407.3596149481
Atomization energy at 298.15 K (kcal/mol): -1414.356967807
Atomization enthalpy at 298.15 K (kcal/mol): -1421.467899795
Atomization free energy at 298.15 K (kcal/mol): -1317.588804917