Molecule SMILES: CCC1CN1C1COC1
Rotational constants A, B, C (GHz): 3.79183, 0.86087, 0.76035
Dipole moment mu (Debye): 2.8525
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1565.5598
Zero-point vibrational energy (Hartree): 0.193576
Internal energy at 0 K (Hartree): -404.292214
Internal energy at 298.15 K (Hartree): -404.282621
Enthalpy at 298.15 K (Hartree): -404.281677
Free energy at 298.15 K (Hartree): -404.328061
Heat capacity at 298.15 K (cal/mol K): 34.601
Atomization energy at 0 K (kcal/mol): -2016.074092889
Atomization energy at 298.15 K (kcal/mol): -2029.6069519831
Atomization enthalpy at 298.15 K (kcal/mol): -2042.054848016
Atomization free energy at 298.15 K (kcal/mol): -1868.948960258