Molecule SMILES: C1CC(C1)CN2CC2
Rotational constants A, B, C (GHz): 5.96197, 1.00622, 0.96714
Dipole moment mu (Debye): 1.0237
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1289.902
Zero-point vibrational energy (Hartree): 0.189635
Internal energy at 0 K (Hartree): -329.08282
Internal energy at 298.15 K (Hartree): -329.074675
Enthalpy at 298.15 K (Hartree): -329.073731
Free energy at 298.15 K (Hartree): -329.116013
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1925.2013770541
Atomization energy at 298.15 K (kcal/mol): -1938.7543164361
Atomization enthalpy at 298.15 K (kcal/mol): -1950.609843973
Atomization free energy at 298.15 K (kcal/mol): -1785.7939776141