Molecule SMILES: CCN1CC2(C1)CO2
Rotational constants A, B, C (GHz): 6.24588, 1.11262, 1.04843
Dipole moment mu (Debye): 2.2823
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1178.0965
Zero-point vibrational energy (Hartree): 0.164348
Internal energy at 0 K (Hartree): -365.01215
Internal energy at 298.15 K (Hartree): -365.003954
Enthalpy at 298.15 K (Hartree): -365.00301
Free energy at 298.15 K (Hartree): -365.044948
Heat capacity at 298.15 K (cal/mol K): 30.369
Atomization energy at 0 K (kcal/mol): -1744.522083175
Atomization energy at 298.15 K (kcal/mol): -1756.2652866011
Atomization enthalpy at 298.15 K (kcal/mol): -1766.934822128
Atomization free energy at 298.15 K (kcal/mol): -1617.98175578