Molecule SMILES: CCN1CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.36851, 1.08327, 0.91846
Dipole moment mu (Debye): 4.0796
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1312.9704
Zero-point vibrational energy (Hartree): 0.146636
Internal energy at 0 K (Hartree): -439.080664
Internal energy at 298.15 K (Hartree): -439.071671
Enthalpy at 298.15 K (Hartree): -439.070727
Free energy at 298.15 K (Hartree): -439.11522
Heat capacity at 298.15 K (cal/mol K): 32.048
Atomization energy at 0 K (kcal/mol): -1747.3339510041
Atomization energy at 298.15 K (kcal/mol): -1757.688477013
Atomization enthalpy at 298.15 K (kcal/mol): -1767.764389026
Atomization free energy at 298.15 K (kcal/mol): -1625.8846041261