Molecule SMILES: CN1CC1C1CCCO1
Rotational constants A, B, C (GHz): 3.47244, 1.09251, 0.96002
Dipole moment mu (Debye): 2.3061
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1323.1426
Zero-point vibrational energy (Hartree): 0.195294
Internal energy at 0 K (Hartree): -404.320133
Internal energy at 298.15 K (Hartree): -404.311016
Enthalpy at 298.15 K (Hartree): -404.310072
Free energy at 298.15 K (Hartree): -404.355235
Heat capacity at 298.15 K (cal/mol K): 33.626
Atomization energy at 0 K (kcal/mol): -2033.59351666
Atomization energy at 298.15 K (kcal/mol): -2047.4250700381
Atomization enthalpy at 298.15 K (kcal/mol): -2059.872966071
Atomization free energy at 298.15 K (kcal/mol): -1886.000889824