Molecule SMILES: CC(O)C1CC2CN12
Rotational constants A, B, C (GHz): 3.64341, 1.57427, 1.55542
Dipole moment mu (Debye): 0.1552
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 938.4
Zero-point vibrational energy (Hartree): 0.165598
Internal energy at 0 K (Hartree): -365.010681
Internal energy at 298.15 K (Hartree): -365.002634
Enthalpy at 298.15 K (Hartree): -365.00169
Free energy at 298.15 K (Hartree): -365.042968
Heat capacity at 298.15 K (cal/mol K): 30.765
Atomization energy at 0 K (kcal/mol): -1743.600272454
Atomization energy at 298.15 K (kcal/mol): -1755.436974721
Atomization enthalpy at 298.15 K (kcal/mol): -1766.106510248
Atomization free energy at 298.15 K (kcal/mol): -1616.73928796