Molecule SMILES: C(=O)C(=O)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.03987, 1.66973, 0.96697
Dipole moment mu (Debye): 3.7297
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.1118
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1128.2609
Zero-point vibrational energy (Hartree): 0.086645
Internal energy at 0 K (Hartree): -489.912403
Internal energy at 298.15 K (Hartree): -489.90357
Enthalpy at 298.15 K (Hartree): -489.902626
Free energy at 298.15 K (Hartree): -489.946958
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1357.153874876
Atomization energy at 298.15 K (kcal/mol): -1363.164783587
Atomization enthalpy at 298.15 K (kcal/mol): -1370.275715575
Atomization free energy at 298.15 K (kcal/mol): -1268.567174328