Molecule SMILES: CN1C=COC(=O)C1=N
Rotational constants A, B, C (GHz): 2.53765, 1.85344, 1.07829
Dipole moment mu (Debye): 4.6618
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1047.4767
Zero-point vibrational energy (Hartree): 0.113712
Internal energy at 0 K (Hartree): -453.988126
Internal energy at 298.15 K (Hartree): -453.980202
Enthalpy at 298.15 K (Hartree): -453.979258
Free energy at 298.15 K (Hartree): -454.020915
Heat capacity at 298.15 K (cal/mol K): 29.061
Atomization energy at 0 K (kcal/mol): -1541.0039717321
Atomization energy at 298.15 K (kcal/mol): -1549.363019121
Atomization enthalpy at 298.15 K (kcal/mol): -1557.659943119
Atomization free energy at 298.15 K (kcal/mol): -1438.19415219