Molecule SMILES: CC1CN1C1COC1C
Rotational constants A, B, C (GHz): 2.96747, 1.16106, 0.91823
Dipole moment mu (Debye): 2.747
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1343.1592
Zero-point vibrational energy (Hartree): 0.193034
Internal energy at 0 K (Hartree): -404.299925
Internal energy at 298.15 K (Hartree): -404.290309
Enthalpy at 298.15 K (Hartree): -404.289365
Free energy at 298.15 K (Hartree): -404.335167
Heat capacity at 298.15 K (cal/mol K): 35.377
Atomization energy at 0 K (kcal/mol): -2020.912814788
Atomization energy at 298.15 K (kcal/mol): -2034.431241175
Atomization enthalpy at 298.15 K (kcal/mol): -2046.879137208
Atomization free energy at 298.15 K (kcal/mol): -1873.408039212