Molecule SMILES: C1N2CCC3OCCC123
Rotational constants A, B, C (GHz): 2.70922, 1.87334, 1.40648
Dipole moment mu (Debye): 1.2056
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 983.3082
Zero-point vibrational energy (Hartree): 0.174161
Internal energy at 0 K (Hartree): -403.139398
Internal energy at 298.15 K (Hartree): -403.132082
Enthalpy at 298.15 K (Hartree): -403.131138
Free energy at 298.15 K (Hartree): -403.171211
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1920.5232974591
Atomization energy at 298.15 K (kcal/mol): -1933.7078890581
Atomization enthalpy at 298.15 K (kcal/mol): -1944.969793081
Atomization free energy at 298.15 K (kcal/mol): -1784.2377552941