Molecule SMILES: CC1CCOCC11CN1
Rotational constants A, B, C (GHz): 2.28118, 1.66266, 1.11083
Dipole moment mu (Debye): 2.4614
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1161.8752
Zero-point vibrational energy (Hartree): 0.196354
Internal energy at 0 K (Hartree): -404.332888
Internal energy at 298.15 K (Hartree): -404.324461
Enthalpy at 298.15 K (Hartree): -404.323517
Free energy at 298.15 K (Hartree): -404.365527
Heat capacity at 298.15 K (cal/mol K): 33.661
Atomization energy at 0 K (kcal/mol): -2041.5973939551
Atomization energy at 298.15 K (kcal/mol): -2055.861928543
Atomization enthalpy at 298.15 K (kcal/mol): -2068.309824576
Atomization free energy at 298.15 K (kcal/mol): -1892.459212452