Molecule SMILES: C1N2CC11CCOCC21
Rotational constants A, B, C (GHz): 3.13462, 1.63637, 1.34267
Dipole moment mu (Debye): 1.8596
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1004.3807
Zero-point vibrational energy (Hartree): 0.174779
Internal energy at 0 K (Hartree): -403.060303
Internal energy at 298.15 K (Hartree): -403.053532
Enthalpy at 298.15 K (Hartree): -403.052588
Free energy at 298.15 K (Hartree): -403.091098
Heat capacity at 298.15 K (cal/mol K): 28.768
Atomization energy at 0 K (kcal/mol): -1870.890473104
Atomization energy at 298.15 K (kcal/mol): -1884.4170571081
Atomization enthalpy at 298.15 K (kcal/mol): -1895.678961131
Atomization free energy at 298.15 K (kcal/mol): -1733.966126777