Molecule SMILES: O=C1CC2(CO2)CCN1
Rotational constants A, B, C (GHz): 2.8763, 1.41276, 1.08239
Dipole moment mu (Debye): 3.9729
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1121.1933
Zero-point vibrational energy (Hartree): 0.149402
Internal energy at 0 K (Hartree): -439.1142
Internal energy at 298.15 K (Hartree): -439.106323
Enthalpy at 298.15 K (Hartree): -439.105379
Free energy at 298.15 K (Hartree): -439.146831
Heat capacity at 298.15 K (cal/mol K): 30.352
Atomization energy at 0 K (kcal/mol): -1768.3780928281
Atomization energy at 298.15 K (kcal/mol): -1779.432918881
Atomization enthalpy at 298.15 K (kcal/mol): -1789.5088308941
Atomization free energy at 298.15 K (kcal/mol): -1645.7207911251