Molecule SMILES: O=C1NC=CC2OCC12
Rotational constants A, B, C (GHz): 2.54373, 1.8803, 1.20526
Dipole moment mu (Debye): 2.353
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 991.6256
Zero-point vibrational energy (Hartree): 0.126982
Internal energy at 0 K (Hartree): -437.909131
Internal energy at 298.15 K (Hartree): -437.901881
Enthalpy at 298.15 K (Hartree): -437.900937
Free energy at 298.15 K (Hartree): -437.941843
Heat capacity at 298.15 K (cal/mol K): 27.367
Atomization energy at 0 K (kcal/mol): -1640.038069621
Atomization energy at 298.15 K (kcal/mol): -1649.709238329
Atomization enthalpy at 298.15 K (kcal/mol): -1658.599158332
Atomization free energy at 298.15 K (kcal/mol): -1530.802557919