Molecule SMILES: CN1CC2(C1)C(=O)CO2
Rotational constants A, B, C (GHz): 3.4841, 1.15413, 1.01013
Dipole moment mu (Debye): 1.7082
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1224.1403
Zero-point vibrational energy (Hartree): 0.145908
Internal energy at 0 K (Hartree): -439.050291
Internal energy at 298.15 K (Hartree): -439.041728
Enthalpy at 298.15 K (Hartree): -439.040784
Free energy at 298.15 K (Hartree): -439.083871
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1728.2746201471
Atomization energy at 298.15 K (kcal/mol): -1738.898975026
Atomization enthalpy at 298.15 K (kcal/mol): -1748.974887039
Atomization free energy at 298.15 K (kcal/mol): -1606.212824485