Molecule SMILES: CN1CC1C1CCO1
Rotational constants A, B, C (GHz): 4.56309, 1.31449, 1.13456
Dipole moment mu (Debye): 1.6442
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1094.68
Zero-point vibrational energy (Hartree): 0.165385
Internal energy at 0 K (Hartree): -365.003561
Internal energy at 298.15 K (Hartree): -364.995382
Enthalpy at 298.15 K (Hartree): -364.994438
Free energy at 298.15 K (Hartree): -365.036842
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1739.132408374
Atomization energy at 298.15 K (kcal/mol): -1750.886279453
Atomization enthalpy at 298.15 K (kcal/mol): -1761.55581498
Atomization free energy at 298.15 K (kcal/mol): -1612.895167826