Molecule SMILES: NC1=COC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.15426, 1.45866, 1.00013
Dipole moment mu (Debye): 5.5816
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1094.5369
Zero-point vibrational energy (Hartree): 0.102601
Internal energy at 0 K (Hartree): -470.044204
Internal energy at 298.15 K (Hartree): -470.036406
Enthalpy at 298.15 K (Hartree): -470.035462
Free energy at 298.15 K (Hartree): -470.076513
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1427.58925009
Atomization energy at 298.15 K (kcal/mol): -1435.1381833601
Atomization enthalpy at 298.15 K (kcal/mol): -1442.842111353
Atomization free energy at 298.15 K (kcal/mol): -1330.855600195