Molecule SMILES: O=C1C2OC3CCN1C23
Rotational constants A, B, C (GHz): 2.71954, 2.0958, 1.58737
Dipole moment mu (Debye): 3.9427
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 862.5272
Zero-point vibrational energy (Hartree): 0.127343
Internal energy at 0 K (Hartree): -437.876972
Internal energy at 298.15 K (Hartree): -437.870599
Enthalpy at 298.15 K (Hartree): -437.869655
Free energy at 298.15 K (Hartree): -437.907786
Heat capacity at 298.15 K (cal/mol K): 25.352
Atomization energy at 0 K (kcal/mol): -1619.8580076901
Atomization energy at 298.15 K (kcal/mol): -1630.0795017911
Atomization enthalpy at 298.15 K (kcal/mol): -1638.969421794
Atomization free energy at 298.15 K (kcal/mol): -1509.431483906