Molecule SMILES: OC1C(O)C1CNC=O
Rotational constants A, B, C (GHz): 3.53968, 0.87183, 0.79952
Dipole moment mu (Debye): 5.302
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1435.1897
Zero-point vibrational energy (Hartree): 0.147051
Internal energy at 0 K (Hartree): -476.215001
Internal energy at 298.15 K (Hartree): -476.205623
Enthalpy at 298.15 K (Hartree): -476.204679
Free energy at 298.15 K (Hartree): -476.250168
Heat capacity at 298.15 K (cal/mol K): 33.94
Atomization energy at 0 K (kcal/mol): -1694.9557747741
Atomization energy at 298.15 K (kcal/mol): -1705.068082309
Atomization enthalpy at 298.15 K (kcal/mol): -1715.143994322
Atomization free energy at 298.15 K (kcal/mol): -1573.633812223