Molecule SMILES: C(CO)N(C=O)C=O
Rotational constants A, B, C (GHz): 3.1831, 1.45871, 1.14047
Dipole moment mu (Debye): 6.3917
Isotropic polarizability alpha (Bohr^3): 60.17
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1031.9512
Zero-point vibrational energy (Hartree): 0.116862
Internal energy at 0 K (Hartree): -436.963547
Internal energy at 298.15 K (Hartree): -436.954776
Enthalpy at 298.15 K (Hartree): -436.953832
Free energy at 298.15 K (Hartree): -436.997634
Heat capacity at 298.15 K (cal/mol K): 29.507
Atomization energy at 0 K (kcal/mol): -1441.35679755
Atomization energy at 298.15 K (kcal/mol): -1449.183717307
Atomization enthalpy at 298.15 K (kcal/mol): -1457.481268814
Atomization free energy at 298.15 K (kcal/mol): -1341.855205456