Molecule SMILES: CC1N2CC2C1(C)C
Rotational constants A, B, C (GHz): 2.61951, 2.05925, 1.73061
Dipole moment mu (Debye): 1.6051
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 919.959
Zero-point vibrational energy (Hartree): 0.187865
Internal energy at 0 K (Hartree): -329.090626
Internal energy at 298.15 K (Hartree): -329.082084
Enthalpy at 298.15 K (Hartree): -329.08114
Free energy at 298.15 K (Hartree): -329.122649
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -1930.099712308
Atomization energy at 298.15 K (kcal/mol): -1943.403530617
Atomization enthalpy at 298.15 K (kcal/mol): -1955.259058154
Atomization free energy at 298.15 K (kcal/mol): -1789.958127338