Molecule SMILES: C(C(=O)C(=O)C(=N)N)O
Rotational constants A, B, C (GHz): 3.14749, 1.01213, 0.90687
Dipole moment mu (Debye): 5.0915
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1292.6562
Zero-point vibrational energy (Hartree): 0.109637
Internal energy at 0 K (Hartree): -491.101549
Internal energy at 298.15 K (Hartree): -491.091663
Enthalpy at 298.15 K (Hartree): -491.090719
Free energy at 298.15 K (Hartree): -491.137464
Heat capacity at 298.15 K (cal/mol K): 33.964
Atomization energy at 0 K (kcal/mol): -1475.502072276
Atomization energy at 298.15 K (kcal/mol): -1482.629319498
Atomization enthalpy at 298.15 K (kcal/mol): -1490.926243496
Atomization free energy at 298.15 K (kcal/mol): -1374.397822196