Molecule SMILES: CN1CC2(C1)CCO2
Rotational constants A, B, C (GHz): 5.74959, 1.27796, 1.27152
Dipole moment mu (Debye): 2.2979
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1049.1196
Zero-point vibrational energy (Hartree): 0.165136
Internal energy at 0 K (Hartree): -365.015635
Internal energy at 298.15 K (Hartree): -365.007716
Enthalpy at 298.15 K (Hartree): -365.006771
Free energy at 298.15 K (Hartree): -365.048204
Heat capacity at 298.15 K (cal/mol K): 29.377
Atomization energy at 0 K (kcal/mol): -1746.70895204
Atomization energy at 298.15 K (kcal/mol): -1758.6259754591
Atomization enthalpy at 298.15 K (kcal/mol): -1769.294883477
Atomization free energy at 298.15 K (kcal/mol): -1620.024925084