Molecule SMILES: CC(O)C12CN1CCC2
Rotational constants A, B, C (GHz): 2.83733, 1.20734, 1.19378
Dipole moment mu (Debye): 2.1787
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1202.2628
Zero-point vibrational energy (Hartree): 0.194984
Internal energy at 0 K (Hartree): -404.33588
Internal energy at 298.15 K (Hartree): -404.326814
Enthalpy at 298.15 K (Hartree): -404.325869
Free energy at 298.15 K (Hartree): -404.369525
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -2043.474900883
Atomization energy at 298.15 K (kcal/mol): -2057.33845722
Atomization enthalpy at 298.15 K (kcal/mol): -2069.785725744
Atomization free energy at 298.15 K (kcal/mol): -1894.967993434