Molecule SMILES: C(=O)C(C=O)N=C(N)N
Rotational constants A, B, C (GHz): 2.69758, 1.10507, 0.84158
Dipole moment mu (Debye): 4.3766
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1320.525
Zero-point vibrational energy (Hartree): 0.12199
Internal energy at 0 K (Hartree): -471.225617
Internal energy at 298.15 K (Hartree): -471.215957
Enthalpy at 298.15 K (Hartree): -471.215013
Free energy at 298.15 K (Hartree): -471.260526
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1541.084920393
Atomization energy at 298.15 K (kcal/mol): -1549.242537393
Atomization enthalpy at 298.15 K (kcal/mol): -1558.132457396
Atomization free energy at 298.15 K (kcal/mol): -1432.611832126