Molecule SMILES: O=C1CC2(CO2)C(=O)N1
Rotational constants A, B, C (GHz): 3.0368, 1.46658, 1.06533
Dipole moment mu (Debye): 2.0054
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1055.7014
Zero-point vibrational energy (Hartree): 0.10138
Internal energy at 0 K (Hartree): -473.879165
Internal energy at 298.15 K (Hartree): -473.871802
Enthalpy at 298.15 K (Hartree): -473.870858
Free energy at 298.15 K (Hartree): -473.911572
Heat capacity at 298.15 K (cal/mol K): 27.411
Atomization energy at 0 K (kcal/mol): -1484.9009020781
Atomization energy at 298.15 K (kcal/mol): -1492.723429272
Atomization enthalpy at 298.15 K (kcal/mol): -1500.427357265
Atomization free energy at 298.15 K (kcal/mol): -1388.588938231