Molecule SMILES: COCCC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.56027, 0.67663, 0.59606
Dipole moment mu (Debye): 2.0709
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1839.2425
Zero-point vibrational energy (Hartree): 0.156936
Internal energy at 0 K (Hartree): -456.358931
Internal energy at 298.15 K (Hartree): -456.348391
Enthalpy at 298.15 K (Hartree): -456.347447
Free energy at 298.15 K (Hartree): -456.395785
Heat capacity at 298.15 K (cal/mol K): 36.541
Atomization energy at 0 K (kcal/mol): -1773.0022066491
Atomization energy at 298.15 K (kcal/mol): -1783.2739014701
Atomization enthalpy at 298.15 K (kcal/mol): -1793.942809488
Atomization free energy at 298.15 K (kcal/mol): -1646.001287648