Molecule SMILES: CC12CN1CCC2CO
Rotational constants A, B, C (GHz): 2.46809, 1.35453, 1.04124
Dipole moment mu (Debye): 2.1165
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1236.2416
Zero-point vibrational energy (Hartree): 0.194784
Internal energy at 0 K (Hartree): -404.333981
Internal energy at 298.15 K (Hartree): -404.324822
Enthalpy at 298.15 K (Hartree): -404.323878
Free energy at 298.15 K (Hartree): -404.367583
Heat capacity at 298.15 K (cal/mol K): 35.279
Atomization energy at 0 K (kcal/mol): -2042.283261292
Atomization energy at 298.15 K (kcal/mol): -2056.088459292
Atomization enthalpy at 298.15 K (kcal/mol): -2068.536355325
Atomization free energy at 298.15 K (kcal/mol): -1893.7493709561