Molecule SMILES: OC1=COC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.24227, 1.44079, 0.99752
Dipole moment mu (Debye): 1.8868
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1072.2749
Zero-point vibrational energy (Hartree): 0.090482
Internal energy at 0 K (Hartree): -489.93369
Internal energy at 298.15 K (Hartree): -489.926271
Enthalpy at 298.15 K (Hartree): -489.925327
Free energy at 298.15 K (Hartree): -489.965711
Heat capacity at 298.15 K (cal/mol K): 27.972
Atomization energy at 0 K (kcal/mol): -1370.5116589591
Atomization energy at 298.15 K (kcal/mol): -1377.409865396
Atomization enthalpy at 298.15 K (kcal/mol): -1384.520797384
Atomization free energy at 298.15 K (kcal/mol): -1280.334850605