Molecule SMILES: O=COCC1CNC1=O
Rotational constants A, B, C (GHz): 3.40458, 1.03945, 0.83509
Dipole moment mu (Debye): 7.0092
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1310.9039
Zero-point vibrational energy (Hartree): 0.123618
Internal energy at 0 K (Hartree): -475.057939
Internal energy at 298.15 K (Hartree): -475.049121
Enthalpy at 298.15 K (Hartree): -475.048177
Free energy at 298.15 K (Hartree): -475.092815
Heat capacity at 298.15 K (cal/mol K): 30.369
Atomization energy at 0 K (kcal/mol): -1596.7405761301
Atomization energy at 298.15 K (kcal/mol): -1605.427183217
Atomization enthalpy at 298.15 K (kcal/mol): -1614.31710322
Atomization free energy at 298.15 K (kcal/mol): -1488.6069702321