Molecule SMILES: O=C1CCN=C2OCC12
Rotational constants A, B, C (GHz): 2.36306, 1.97736, 1.16369
Dipole moment mu (Debye): 2.2386
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1011.2604
Zero-point vibrational energy (Hartree): 0.125677
Internal energy at 0 K (Hartree): -437.896834
Internal energy at 298.15 K (Hartree): -437.889582
Enthalpy at 298.15 K (Hartree): -437.888638
Free energy at 298.15 K (Hartree): -437.928966
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1632.3215914481
Atomization energy at 298.15 K (kcal/mol): -1641.991505138
Atomization enthalpy at 298.15 K (kcal/mol): -1650.881425141
Atomization free energy at 298.15 K (kcal/mol): -1522.722124526