Molecule SMILES: OCC12N=COC1C2O
Rotational constants A, B, C (GHz): 2.7647, 1.45356, 1.25341
Dipole moment mu (Debye): 0.7565
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1029.3092
Zero-point vibrational energy (Hartree): 0.12404
Internal energy at 0 K (Hartree): -474.99603
Internal energy at 298.15 K (Hartree): -474.987771
Enthalpy at 298.15 K (Hartree): -474.986826
Free energy at 298.15 K (Hartree): -475.029075
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1557.8921214491
Atomization energy at 298.15 K (kcal/mol): -1566.9295060671
Atomization enthalpy at 298.15 K (kcal/mol): -1575.818798561
Atomization free energy at 298.15 K (kcal/mol): -1448.609546572