Molecule SMILES: OC1CCN=C2OCC12
Rotational constants A, B, C (GHz): 2.58154, 1.77737, 1.31337
Dipole moment mu (Debye): 2.8899
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 997.4286
Zero-point vibrational energy (Hartree): 0.150105
Internal energy at 0 K (Hartree): -439.078572
Internal energy at 298.15 K (Hartree): -439.07101
Enthalpy at 298.15 K (Hartree): -439.070065
Free energy at 298.15 K (Hartree): -439.110502
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1746.0212021761
Atomization energy at 298.15 K (kcal/mol): -1757.273693564
Atomization enthalpy at 298.15 K (kcal/mol): -1767.348978068
Atomization free energy at 298.15 K (kcal/mol): -1622.924016664