Molecule SMILES: CN1CC1C1(C)CCO1
Rotational constants A, B, C (GHz): 2.64119, 1.33475, 1.2236
Dipole moment mu (Debye): 2.0319
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1172.4582
Zero-point vibrational energy (Hartree): 0.193245
Internal energy at 0 K (Hartree): -404.299666
Internal energy at 298.15 K (Hartree): -404.290261
Enthalpy at 298.15 K (Hartree): -404.289317
Free energy at 298.15 K (Hartree): -404.333677
Heat capacity at 298.15 K (cal/mol K): 35.609
Atomization energy at 0 K (kcal/mol): -2020.750289957
Atomization energy at 298.15 K (kcal/mol): -2034.401120743
Atomization enthalpy at 298.15 K (kcal/mol): -2046.849016776
Atomization free energy at 298.15 K (kcal/mol): -1872.4730508021