Molecule SMILES: c1c(nco1)OC2CC2
Rotational constants A, B, C (GHz): 5.47919, 0.96692, 0.8807
Dipole moment mu (Debye): 0.3287
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1295.2751
Zero-point vibrational energy (Hartree): 0.124911
Internal energy at 0 K (Hartree): -437.884934
Internal energy at 298.15 K (Hartree): -437.877307
Enthalpy at 298.15 K (Hartree): -437.876362
Free energy at 298.15 K (Hartree): -437.918468
Heat capacity at 298.15 K (cal/mol K): 28.163
Atomization energy at 0 K (kcal/mol): -1624.8542343481
Atomization energy at 298.15 K (kcal/mol): -1634.288832163
Atomization enthalpy at 298.15 K (kcal/mol): -1643.178124657
Atomization free energy at 298.15 K (kcal/mol): -1516.134535044