Molecule SMILES: COC(CO)C(N)=O
Rotational constants A, B, C (GHz): 2.5844, 1.75072, 1.1355
Dipole moment mu (Debye): 3.5181
Isotropic polarizability alpha (Bohr^3): 61.58
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1045.0727
Zero-point vibrational energy (Hartree): 0.140792
Internal energy at 0 K (Hartree): -438.149544
Internal energy at 298.15 K (Hartree): -438.140385
Enthalpy at 298.15 K (Hartree): -438.139441
Free energy at 298.15 K (Hartree): -438.183485
Heat capacity at 298.15 K (cal/mol K): 32.626
Atomization energy at 0 K (kcal/mol): -1557.7289691091
Atomization energy at 298.15 K (kcal/mol): -1567.089520862
Atomization enthalpy at 298.15 K (kcal/mol): -1576.573064379
Atomization free energy at 298.15 K (kcal/mol): -1444.7647989291