Molecule SMILES: CC1N2CCC11OCC21
Rotational constants A, B, C (GHz): 2.69657, 1.72989, 1.55243
Dipole moment mu (Debye): 0.6705
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 975.2903
Zero-point vibrational energy (Hartree): 0.173213
Internal energy at 0 K (Hartree): -403.048144
Internal energy at 298.15 K (Hartree): -403.040926
Enthalpy at 298.15 K (Hartree): -403.039982
Free energy at 298.15 K (Hartree): -403.079217
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1863.260591173
Atomization energy at 298.15 K (kcal/mol): -1876.5066786541
Atomization enthalpy at 298.15 K (kcal/mol): -1887.768582677
Atomization free energy at 298.15 K (kcal/mol): -1726.5106923481