Molecule SMILES: CN1CC11C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.78625, 1.41907, 1.29442
Dipole moment mu (Debye): 1.6014
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1095.3627
Zero-point vibrational energy (Hartree): 0.170351
Internal energy at 0 K (Hartree): -403.061819
Internal energy at 298.15 K (Hartree): -403.053377
Enthalpy at 298.15 K (Hartree): -403.052433
Free energy at 298.15 K (Hartree): -403.094358
Heat capacity at 298.15 K (cal/mol K): 33.387
Atomization energy at 0 K (kcal/mol): -1871.8417767481
Atomization energy at 298.15 K (kcal/mol): -1884.3197932131
Atomization enthalpy at 298.15 K (kcal/mol): -1895.581697236
Atomization free energy at 298.15 K (kcal/mol): -1736.011806117