Molecule SMILES: C(CO)NC(C=O)C=O
Rotational constants A, B, C (GHz): 2.6406, 1.04423, 0.84513
Dipole moment mu (Debye): 1.9265
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1367.8057
Zero-point vibrational energy (Hartree): 0.144677
Internal energy at 0 K (Hartree): -476.21534
Internal energy at 298.15 K (Hartree): -476.205416
Enthalpy at 298.15 K (Hartree): -476.204472
Free energy at 298.15 K (Hartree): -476.251127
Heat capacity at 298.15 K (cal/mol K): 34.648
Atomization energy at 0 K (kcal/mol): -1695.1685003251
Atomization energy at 298.15 K (kcal/mol): -1704.938187946
Atomization enthalpy at 298.15 K (kcal/mol): -1715.014099959
Atomization free energy at 298.15 K (kcal/mol): -1574.235593354