Molecule SMILES: OCC1CN1C1CC1O
Rotational constants A, B, C (GHz): 3.15342, 1.06184, 0.92334
Dipole moment mu (Debye): 3.9303
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1316.9491
Zero-point vibrational energy (Hartree): 0.169637
Internal energy at 0 K (Hartree): -440.218234
Internal energy at 298.15 K (Hartree): -440.208854
Enthalpy at 298.15 K (Hartree): -440.20791
Free energy at 298.15 K (Hartree): -440.252805
Heat capacity at 298.15 K (cal/mol K): 35.027
Atomization energy at 0 K (kcal/mol): -1833.31774422
Atomization energy at 298.15 K (kcal/mol): -1845.206529734
Atomization enthalpy at 298.15 K (kcal/mol): -1856.468433757
Atomization free energy at 298.15 K (kcal/mol): -1698.506848205