Molecule SMILES: CC(CCO)OC(N)=O
Rotational constants A, B, C (GHz): 2.50493, 0.87061, 0.72217
Dipole moment mu (Debye): 2.2247
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1600.9606
Zero-point vibrational energy (Hartree): 0.1689
Internal energy at 0 K (Hartree): -477.469546
Internal energy at 298.15 K (Hartree): -477.458768
Enthalpy at 298.15 K (Hartree): -477.457823
Free energy at 298.15 K (Hartree): -477.506289
Heat capacity at 298.15 K (cal/mol K): 38.047
Atomization energy at 0 K (kcal/mol): -1854.3424332651
Atomization energy at 298.15 K (kcal/mol): -1865.3533336881
Atomization enthalpy at 298.15 K (kcal/mol): -1876.6146102021
Atomization free energy at 298.15 K (kcal/mol): -1720.638463126