Molecule SMILES: c1cnoc1OC2CC2
Rotational constants A, B, C (GHz): 5.35441, 1.01226, 0.90436
Dipole moment mu (Debye): 2.3782
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1267.7671
Zero-point vibrational energy (Hartree): 0.12435
Internal energy at 0 K (Hartree): -437.853532
Internal energy at 298.15 K (Hartree): -437.845869
Enthalpy at 298.15 K (Hartree): -437.844925
Free energy at 298.15 K (Hartree): -437.886981
Heat capacity at 298.15 K (cal/mol K): 28.319
Atomization energy at 0 K (kcal/mol): -1605.1491967301
Atomization energy at 298.15 K (kcal/mol): -1614.561204221
Atomization enthalpy at 298.15 K (kcal/mol): -1623.451124224
Atomization free energy at 298.15 K (kcal/mol): -1496.376159161