Molecule SMILES: O=C1OCCC2CN12
Rotational constants A, B, C (GHz): 3.05653, 2.66273, 1.58954
Dipole moment mu (Debye): 5.2353
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 784.3229
Zero-point vibrational energy (Hartree): 0.121192
Internal energy at 0 K (Hartree): -399.814793
Internal energy at 298.15 K (Hartree): -399.808439
Enthalpy at 298.15 K (Hartree): -399.807495
Free energy at 298.15 K (Hartree): -399.845294
Heat capacity at 298.15 K (cal/mol K): 24.405
Atomization energy at 0 K (kcal/mol): -1484.6881765271
Atomization energy at 298.15 K (kcal/mol): -1494.032413046
Atomization enthalpy at 298.15 K (kcal/mol): -1502.329964553
Atomization free energy at 298.15 K (kcal/mol): -1383.192360831