Molecule SMILES: OC1CC1(O)CNC=O
Rotational constants A, B, C (GHz): 3.59941, 0.93687, 0.83248
Dipole moment mu (Debye): 2.5703
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1373.8079
Zero-point vibrational energy (Hartree): 0.145956
Internal energy at 0 K (Hartree): -476.221875
Internal energy at 298.15 K (Hartree): -476.212265
Enthalpy at 298.15 K (Hartree): -476.211321
Free energy at 298.15 K (Hartree): -476.257284
Heat capacity at 298.15 K (cal/mol K): 34.901
Atomization energy at 0 K (kcal/mol): -1699.2692716401
Atomization energy at 298.15 K (kcal/mol): -1709.235997087
Atomization enthalpy at 298.15 K (kcal/mol): -1719.3119091
Atomization free energy at 298.15 K (kcal/mol): -1578.0991662671