Molecule SMILES: CCN1CC11CCOC1
Rotational constants A, B, C (GHz): 3.81209, 0.9604, 0.8897
Dipole moment mu (Debye): 1.9596
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1416.091
Zero-point vibrational energy (Hartree): 0.194607
Internal energy at 0 K (Hartree): -404.323559
Internal energy at 298.15 K (Hartree): -404.314484
Enthalpy at 298.15 K (Hartree): -404.31354
Free energy at 298.15 K (Hartree): -404.357924
Heat capacity at 298.15 K (cal/mol K): 34.188
Atomization energy at 0 K (kcal/mol): -2035.743362494
Atomization energy at 298.15 K (kcal/mol): -2049.6012712501
Atomization enthalpy at 298.15 K (kcal/mol): -2062.049167283
Atomization free energy at 298.15 K (kcal/mol): -1887.6882615251