Molecule SMILES: CN1C2CC3OC2C13
Rotational constants A, B, C (GHz): 4.5535, 2.0818, 1.87745
Dipole moment mu (Debye): 1.159
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 765.7186
Zero-point vibrational energy (Hartree): 0.14409
Internal energy at 0 K (Hartree): -363.79162
Internal energy at 298.15 K (Hartree): -363.785572
Enthalpy at 298.15 K (Hartree): -363.784628
Free energy at 298.15 K (Hartree): -363.821392
Heat capacity at 298.15 K (cal/mol K): 25.046
Atomization energy at 0 K (kcal/mol): -1606.480143319
Atomization energy at 298.15 K (kcal/mol): -1617.794130589
Atomization enthalpy at 298.15 K (kcal/mol): -1627.277674106
Atomization free energy at 298.15 K (kcal/mol): -1491.411935462