Molecule SMILES: O=C1OCC2NC12
Rotational constants A, B, C (GHz): 5.06575, 2.99991, 2.14371
Dipole moment mu (Debye): 5.1179
Isotropic polarizability alpha (Bohr^3): 49.93
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 588.9499
Zero-point vibrational energy (Hartree): 0.092355
Internal energy at 0 K (Hartree): -360.521191
Internal energy at 298.15 K (Hartree): -360.515868
Enthalpy at 298.15 K (Hartree): -360.514924
Free energy at 298.15 K (Hartree): -360.550287
Heat capacity at 298.15 K (cal/mol K): 19.964
Atomization energy at 0 K (kcal/mol): -1204.640949971
Atomization energy at 298.15 K (kcal/mol): -1211.965862528
Atomization enthalpy at 298.15 K (kcal/mol): -1218.485053529
Atomization free energy at 298.15 K (kcal/mol): -1124.761564307