Molecule SMILES: COC1CCC(=N)OC1
Rotational constants A, B, C (GHz): 4.09294, 0.97717, 0.83211
Dipole moment mu (Debye): 3.0859
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1396.1
Zero-point vibrational energy (Hartree): 0.171741
Internal energy at 0 K (Hartree): -440.293349
Internal energy at 298.15 K (Hartree): -440.284339
Enthalpy at 298.15 K (Hartree): -440.283395
Free energy at 298.15 K (Hartree): -440.327641
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1880.4530827551
Atomization energy at 298.15 K (kcal/mol): -1892.574046599
Atomization enthalpy at 298.15 K (kcal/mol): -1903.835950622
Atomization free energy at 298.15 K (kcal/mol): -1745.4671117291