Molecule SMILES: C1CCC(C1)N2CC2
Rotational constants A, B, C (GHz): 4.81679, 1.32129, 1.11784
Dipole moment mu (Debye): 0.9938
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1121.4369
Zero-point vibrational energy (Hartree): 0.190649
Internal energy at 0 K (Hartree): -329.11225
Internal energy at 298.15 K (Hartree): -329.104211
Enthalpy at 298.15 K (Hartree): -329.103267
Free energy at 298.15 K (Hartree): -329.147232
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1943.668966924
Atomization energy at 298.15 K (kcal/mol): -1957.2884222601
Atomization enthalpy at 298.15 K (kcal/mol): -1969.143949797
Atomization free energy at 298.15 K (kcal/mol): -1805.384181085