Molecule SMILES: C(CO)NC(=O)C=O
Rotational constants A, B, C (GHz): 3.40343, 1.19007, 0.91155
Dipole moment mu (Debye): 2.8607
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1201.9121
Zero-point vibrational energy (Hartree): 0.117543
Internal energy at 0 K (Hartree): -436.965395
Internal energy at 298.15 K (Hartree): -436.956693
Enthalpy at 298.15 K (Hartree): -436.955749
Free energy at 298.15 K (Hartree): -436.999862
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1442.516434182
Atomization energy at 298.15 K (kcal/mol): -1450.38665206
Atomization enthalpy at 298.15 K (kcal/mol): -1458.6842035671
Atomization free energy at 298.15 K (kcal/mol): -1343.253295508