Molecule SMILES: C(C(=O)N)N(C=O)C=O
Rotational constants A, B, C (GHz): 3.04704, 1.02967, 0.8779
Dipole moment mu (Debye): 8.6145
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1294.4439
Zero-point vibrational energy (Hartree): 0.110191
Internal energy at 0 K (Hartree): -491.145381
Internal energy at 298.15 K (Hartree): -491.135666
Enthalpy at 298.15 K (Hartree): -491.134722
Free energy at 298.15 K (Hartree): -491.18153
Heat capacity at 298.15 K (cal/mol K): 32.563
Atomization energy at 0 K (kcal/mol): -1503.007046764
Atomization energy at 298.15 K (kcal/mol): -1510.2415980251
Atomization enthalpy at 298.15 K (kcal/mol): -1518.538522023
Atomization free energy at 298.15 K (kcal/mol): -1402.04963379