Molecule SMILES: C(CNC=O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.08655, 0.78175, 0.69599
Dipole moment mu (Debye): 3.6546
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0981
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1578.303
Zero-point vibrational energy (Hartree): 0.121329
Internal energy at 0 K (Hartree): -475.063544
Internal energy at 298.15 K (Hartree): -475.05368
Enthalpy at 298.15 K (Hartree): -475.052736
Free energy at 298.15 K (Hartree): -475.100453
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1600.257764075
Atomization energy at 298.15 K (kcal/mol): -1608.287996748
Atomization enthalpy at 298.15 K (kcal/mol): -1617.177916751
Atomization free energy at 298.15 K (kcal/mol): -1493.3998839741