Molecule SMILES: CC1N2CC11OCCC21
Rotational constants A, B, C (GHz): 2.94182, 1.52103, 1.40469
Dipole moment mu (Debye): 1.1674
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1038.8181
Zero-point vibrational energy (Hartree): 0.172499
Internal energy at 0 K (Hartree): -403.044647
Internal energy at 298.15 K (Hartree): -403.036952
Enthalpy at 298.15 K (Hartree): -403.036008
Free energy at 298.15 K (Hartree): -403.076827
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1861.0661922
Atomization energy at 298.15 K (kcal/mol): -1874.012957888
Atomization enthalpy at 298.15 K (kcal/mol): -1885.274861911
Atomization free energy at 298.15 K (kcal/mol): -1725.010945838