Molecule SMILES: CN1CC1CC1CC1
Rotational constants A, B, C (GHz): 4.55339, 1.08011, 0.99917
Dipole moment mu (Debye): 1.1863
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1262.5224
Zero-point vibrational energy (Hartree): 0.188573
Internal energy at 0 K (Hartree): -329.079069
Internal energy at 298.15 K (Hartree): -329.070418
Enthalpy at 298.15 K (Hartree): -329.069473
Free energy at 298.15 K (Hartree): -329.112703
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1922.847590795
Atomization energy at 298.15 K (kcal/mol): -1936.0830106231
Atomization enthalpy at 298.15 K (kcal/mol): -1947.937910651
Atomization free energy at 298.15 K (kcal/mol): -1783.716922824