Molecule SMILES: O=C1NCC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.08969, 1.51691, 1.099
Dipole moment mu (Debye): 5.6796
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1034.1177
Zero-point vibrational energy (Hartree): 0.101103
Internal energy at 0 K (Hartree): -473.841813
Internal energy at 298.15 K (Hartree): -473.834203
Enthalpy at 298.15 K (Hartree): -473.833259
Free energy at 298.15 K (Hartree): -473.874472
Heat capacity at 298.15 K (cal/mol K): 27.819
Atomization energy at 0 K (kcal/mol): -1461.4621859101
Atomization energy at 298.15 K (kcal/mol): -1469.129718381
Atomization enthalpy at 298.15 K (kcal/mol): -1476.833646374
Atomization free energy at 298.15 K (kcal/mol): -1365.308354331