Molecule SMILES: C(N1CC1)C12CC1OC2
Rotational constants A, B, C (GHz): 4.46299, 0.93793, 0.88569
Dipole moment mu (Debye): 2.4783
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1365.5489
Zero-point vibrational energy (Hartree): 0.170843
Internal energy at 0 K (Hartree): -403.062428
Internal energy at 298.15 K (Hartree): -403.0541
Enthalpy at 298.15 K (Hartree): -403.053156
Free energy at 298.15 K (Hartree): -403.096147
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1872.223929729
Atomization energy at 298.15 K (kcal/mol): -1884.7734822201
Atomization enthalpy at 298.15 K (kcal/mol): -1896.035386243
Atomization free energy at 298.15 K (kcal/mol): -1737.134419718