Molecule SMILES: CCN1CC2OCC12
Rotational constants A, B, C (GHz): 5.13926, 1.35029, 1.22588
Dipole moment mu (Debye): 2.0713
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1048.0132
Zero-point vibrational energy (Hartree): 0.165704
Internal energy at 0 K (Hartree): -365.008179
Internal energy at 298.15 K (Hartree): -365.0005
Enthalpy at 298.15 K (Hartree): -364.999556
Free energy at 298.15 K (Hartree): -365.040314
Heat capacity at 298.15 K (cal/mol K): 28.864
Atomization energy at 0 K (kcal/mol): -1742.030244936
Atomization energy at 298.15 K (kcal/mol): -1754.097870515
Atomization enthalpy at 298.15 K (kcal/mol): -1764.767406042
Atomization free energy at 298.15 K (kcal/mol): -1615.073879074