Molecule SMILES: CN1CC2CC3OCC123
Rotational constants A, B, C (GHz): 2.68853, 1.69733, 1.31628
Dipole moment mu (Debye): 1.7023
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1038.2504
Zero-point vibrational energy (Hartree): 0.171705
Internal energy at 0 K (Hartree): -403.07907
Internal energy at 298.15 K (Hartree): -403.071261
Enthalpy at 298.15 K (Hartree): -403.070317
Free energy at 298.15 K (Hartree): -403.111161
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1882.666934507
Atomization energy at 298.15 K (kcal/mol): -1895.5421641691
Atomization enthalpy at 298.15 K (kcal/mol): -1906.804068192
Atomization free energy at 298.15 K (kcal/mol): -1746.555839844