Molecule SMILES: C(CNC(=O)C=O)C=O
Rotational constants A, B, C (GHz): 4.65486, 0.64056, 0.59291
Dipole moment mu (Debye): 1.4493
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0859
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1767.7916
Zero-point vibrational energy (Hartree): 0.121571
Internal energy at 0 K (Hartree): -475.063848
Internal energy at 298.15 K (Hartree): -475.05405
Enthalpy at 298.15 K (Hartree): -475.053106
Free energy at 298.15 K (Hartree): -475.10134
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1600.4485268111
Atomization energy at 298.15 K (kcal/mol): -1608.5201750781
Atomization enthalpy at 298.15 K (kcal/mol): -1617.4100950811
Atomization free energy at 298.15 K (kcal/mol): -1493.956484457