Molecule SMILES: C(C(=O)C(=N)N)OC=O
Rotational constants A, B, C (GHz): 4.47908, 0.83158, 0.72241
Dipole moment mu (Debye): 6.2073
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1472.3482
Zero-point vibrational energy (Hartree): 0.110366
Internal energy at 0 K (Hartree): -491.119908
Internal energy at 298.15 K (Hartree): -491.110395
Enthalpy at 298.15 K (Hartree): -491.109451
Free energy at 298.15 K (Hartree): -491.155429
Heat capacity at 298.15 K (cal/mol K): 32.664
Atomization energy at 0 K (kcal/mol): -1487.022510007
Atomization energy at 298.15 K (kcal/mol): -1494.383818086
Atomization enthalpy at 298.15 K (kcal/mol): -1502.680742084
Atomization free energy at 298.15 K (kcal/mol): -1385.671021381