Molecule SMILES: OC1CC(O)C11CN1
Rotational constants A, B, C (GHz): 2.64929, 2.11416, 1.42206
Dipole moment mu (Debye): 1.6537
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 901.2403
Zero-point vibrational energy (Hartree): 0.141831
Internal energy at 0 K (Hartree): -400.948652
Internal energy at 298.15 K (Hartree): -400.940655
Enthalpy at 298.15 K (Hartree): -400.939711
Free energy at 298.15 K (Hartree): -400.980793
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1568.343283844
Atomization energy at 298.15 K (kcal/mol): -1578.433628564
Atomization enthalpy at 298.15 K (kcal/mol): -1587.917172081
Atomization free energy at 298.15 K (kcal/mol): -1454.505621136