Molecule SMILES: CC12CN1CCC(O)C2
Rotational constants A, B, C (GHz): 2.57764, 1.39569, 1.06317
Dipole moment mu (Debye): 1.1674
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1211.5529
Zero-point vibrational energy (Hartree): 0.195207
Internal energy at 0 K (Hartree): -404.335628
Internal energy at 298.15 K (Hartree): -404.326848
Enthalpy at 298.15 K (Hartree): -404.325904
Free energy at 298.15 K (Hartree): -404.368486
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -2043.316768615
Atomization energy at 298.15 K (kcal/mol): -2057.359792526
Atomization enthalpy at 298.15 K (kcal/mol): -2069.807688559
Atomization free energy at 298.15 K (kcal/mol): -1894.3160115831