Molecule SMILES: CC(CO)OC(=N)C=O
Rotational constants A, B, C (GHz): 3.28558, 0.86633, 0.75466
Dipole moment mu (Debye): 0.9763
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1500.8719
Zero-point vibrational energy (Hartree): 0.14499
Internal energy at 0 K (Hartree): -476.231296
Internal energy at 298.15 K (Hartree): -476.221318
Enthalpy at 298.15 K (Hartree): -476.220374
Free energy at 298.15 K (Hartree): -476.26695
Heat capacity at 298.15 K (cal/mol K): 34.994
Atomization energy at 0 K (kcal/mol): -1705.1810339291
Atomization energy at 298.15 K (kcal/mol): -1714.916836064
Atomization enthalpy at 298.15 K (kcal/mol): -1724.992748077
Atomization free energy at 298.15 K (kcal/mol): -1584.164668261