Molecule SMILES: O=CC1C2NC2C2OC12
Rotational constants A, B, C (GHz): 3.07628, 1.49948, 1.21291
Dipole moment mu (Debye): 4.3845
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1013.2724
Zero-point vibrational energy (Hartree): 0.12485
Internal energy at 0 K (Hartree): -437.841228
Internal energy at 298.15 K (Hartree): -437.834022
Enthalpy at 298.15 K (Hartree): -437.833078
Free energy at 298.15 K (Hartree): -437.873436
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1597.428325994
Atomization energy at 298.15 K (kcal/mol): -1607.127105098
Atomization enthalpy at 298.15 K (kcal/mol): -1616.017025101
Atomization free energy at 298.15 K (kcal/mol): -1487.876549756