Molecule SMILES: CN1CC1C1CCCC1
Rotational constants A, B, C (GHz): 3.37885, 0.98843, 0.84544
Dipole moment mu (Debye): 1.3049
Isotropic polarizability alpha (Bohr^3): 89.6
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1468.7257
Zero-point vibrational energy (Hartree): 0.21888
Internal energy at 0 K (Hartree): -368.397921
Internal energy at 298.15 K (Hartree): -368.388469
Enthalpy at 298.15 K (Hartree): -368.387525
Free energy at 298.15 K (Hartree): -368.433534
Heat capacity at 298.15 K (cal/mol K): 35.396
Atomization energy at 0 K (kcal/mol): -2218.739419601
Atomization energy at 298.15 K (kcal/mol): -2234.138490461
Atomization enthalpy at 298.15 K (kcal/mol): -2247.772378504
Atomization free energy at 298.15 K (kcal/mol): -2058.352511764