Molecule SMILES: CN1CC1CC1CCO1
Rotational constants A, B, C (GHz): 3.48736, 0.99154, 0.85161
Dipole moment mu (Debye): 2.7987
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1427.3852
Zero-point vibrational energy (Hartree): 0.194021
Internal energy at 0 K (Hartree): -404.293831
Internal energy at 298.15 K (Hartree): -404.28452
Enthalpy at 298.15 K (Hartree): -404.283576
Free energy at 298.15 K (Hartree): -404.328653
Heat capacity at 298.15 K (cal/mol K): 34.371
Atomization energy at 0 K (kcal/mol): -2017.0887749421
Atomization energy at 298.15 K (kcal/mol): -2030.798591574
Atomization enthalpy at 298.15 K (kcal/mol): -2043.246487607
Atomization free energy at 298.15 K (kcal/mol): -1869.320445586