Molecule SMILES: COC(=O)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.09877, 1.08233, 0.9627
Dipole moment mu (Debye): 3.2595
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1257.7789
Zero-point vibrational energy (Hartree): 0.110203
Internal energy at 0 K (Hartree): -491.120615
Internal energy at 298.15 K (Hartree): -491.110658
Enthalpy at 298.15 K (Hartree): -491.109714
Free energy at 298.15 K (Hartree): -491.156634
Heat capacity at 298.15 K (cal/mol K): 33.478
Atomization energy at 0 K (kcal/mol): -1487.4661588701
Atomization energy at 298.15 K (kcal/mol): -1494.548852953
Atomization enthalpy at 298.15 K (kcal/mol): -1502.845776951
Atomization free energy at 298.15 K (kcal/mol): -1386.427169726