Molecule SMILES: c1c(onn1)OC2CC2
Rotational constants A, B, C (GHz): 5.62225, 0.98526, 0.88905
Dipole moment mu (Debye): 4.0389
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1263.7455
Zero-point vibrational energy (Hartree): 0.111325
Internal energy at 0 K (Hartree): -453.895015
Internal energy at 298.15 K (Hartree): -453.887174
Enthalpy at 298.15 K (Hartree): -453.88623
Free energy at 298.15 K (Hartree): -453.928577
Heat capacity at 298.15 K (cal/mol K): 28.362
Atomization energy at 0 K (kcal/mol): -1482.5759812331
Atomization energy at 298.15 K (kcal/mol): -1490.987111869
Atomization enthalpy at 298.15 K (kcal/mol): -1499.284035867
Atomization free energy at 298.15 K (kcal/mol): -1380.2512261481