Molecule SMILES: C(=O)C(=O)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 2.36246, 1.31671, 1.18787
Dipole moment mu (Debye): 3.8761
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0986
HOMO-LUMO gap (Hartree): 0.1453
Electronic spatial extent r2 (Bohr^2): 1086.6101
Zero-point vibrational energy (Hartree): 0.085654
Internal energy at 0 K (Hartree): -489.903234
Internal energy at 298.15 K (Hartree): -489.893653
Enthalpy at 298.15 K (Hartree): -489.892708
Free energy at 298.15 K (Hartree): -489.938593
Heat capacity at 298.15 K (cal/mol K): 31.97
Atomization energy at 0 K (kcal/mol): -1351.400244855
Atomization energy at 298.15 K (kcal/mol): -1356.941776834
Atomization enthalpy at 298.15 K (kcal/mol): -1364.052081313
Atomization free energy at 298.15 K (kcal/mol): -1263.318061543