Molecule SMILES: C(=O)C(C=O)(C(=N)N)O
Rotational constants A, B, C (GHz): 1.96766, 1.64391, 1.24204
Dipole moment mu (Debye): 3.8089
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1051.8639
Zero-point vibrational energy (Hartree): 0.109401
Internal energy at 0 K (Hartree): -491.086724
Internal energy at 298.15 K (Hartree): -491.077221
Enthalpy at 298.15 K (Hartree): -491.076276
Free energy at 298.15 K (Hartree): -491.121395
Heat capacity at 298.15 K (cal/mol K): 33.652
Atomization energy at 0 K (kcal/mol): -1466.199251351
Atomization energy at 298.15 K (kcal/mol): -1473.56683452
Atomization enthalpy at 298.15 K (kcal/mol): -1481.863131009
Atomization free energy at 298.15 K (kcal/mol): -1364.314380075