Molecule SMILES: CN1CC11CC(O)C1=O
Rotational constants A, B, C (GHz): 2.96348, 1.18636, 1.01717
Dipole moment mu (Debye): 2.9207
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1222.8835
Zero-point vibrational energy (Hartree): 0.145164
Internal energy at 0 K (Hartree): -439.048316
Internal energy at 298.15 K (Hartree): -439.039037
Enthalpy at 298.15 K (Hartree): -439.038092
Free energy at 298.15 K (Hartree): -439.082782
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -1727.035289872
Atomization energy at 298.15 K (kcal/mol): -1737.2103483071
Atomization enthalpy at 298.15 K (kcal/mol): -1747.285632811
Atomization free energy at 298.15 K (kcal/mol): -1605.529467184