Molecule SMILES: O=C1CN2CC2C2OC12
Rotational constants A, B, C (GHz): 2.88199, 1.77695, 1.30259
Dipole moment mu (Debye): 2.6745
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 954.4916
Zero-point vibrational energy (Hartree): 0.125463
Internal energy at 0 K (Hartree): -437.852582
Internal energy at 298.15 K (Hartree): -437.845644
Enthalpy at 298.15 K (Hartree): -437.8447
Free energy at 298.15 K (Hartree): -437.884005
Heat capacity at 298.15 K (cal/mol K): 27.269
Atomization energy at 0 K (kcal/mol): -1604.55306318
Atomization energy at 298.15 K (kcal/mol): -1614.420014696
Atomization enthalpy at 298.15 K (kcal/mol): -1623.309934699
Atomization free energy at 298.15 K (kcal/mol): -1494.5086923771