Molecule SMILES: CN1C2CCC22OCC12
Rotational constants A, B, C (GHz): 2.36551, 1.96586, 1.25311
Dipole moment mu (Debye): 1.077
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1049.442
Zero-point vibrational energy (Hartree): 0.171262
Internal energy at 0 K (Hartree): -403.07741
Internal energy at 298.15 K (Hartree): -403.069482
Enthalpy at 298.15 K (Hartree): -403.068538
Free energy at 298.15 K (Hartree): -403.10962
Heat capacity at 298.15 K (cal/mol K): 31.228
Atomization energy at 0 K (kcal/mol): -1881.625269567
Atomization energy at 298.15 K (kcal/mol): -1894.4258256581
Atomization enthalpy at 298.15 K (kcal/mol): -1905.687729681
Atomization free energy at 298.15 K (kcal/mol): -1745.588848475