Molecule SMILES: CCC12NC1CC2OC
Rotational constants A, B, C (GHz): 2.16425, 1.41735, 0.99975
Dipole moment mu (Debye): 2.0641
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1298.0776
Zero-point vibrational energy (Hartree): 0.193083
Internal energy at 0 K (Hartree): -404.297141
Internal energy at 298.15 K (Hartree): -404.287408
Enthalpy at 298.15 K (Hartree): -404.286464
Free energy at 298.15 K (Hartree): -404.332006
Heat capacity at 298.15 K (cal/mol K): 35.892
Atomization energy at 0 K (kcal/mol): -2019.165829732
Atomization energy at 298.15 K (kcal/mol): -2032.6108375661
Atomization enthalpy at 298.15 K (kcal/mol): -2045.058733599
Atomization free energy at 298.15 K (kcal/mol): -1871.424483263