Molecule SMILES: CN1CCC1(CO)C=O
Rotational constants A, B, C (GHz): 2.09018, 1.38195, 1.2485
Dipole moment mu (Debye): 2.0819
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1161.0791
Zero-point vibrational energy (Hartree): 0.16858
Internal energy at 0 K (Hartree): -440.257503
Internal energy at 298.15 K (Hartree): -440.247581
Enthalpy at 298.15 K (Hartree): -440.246637
Free energy at 298.15 K (Hartree): -440.292519
Heat capacity at 298.15 K (cal/mol K): 35.656
Atomization energy at 0 K (kcal/mol): -1857.959395141
Atomization energy at 298.15 K (kcal/mol): -1869.5080707771
Atomization enthalpy at 298.15 K (kcal/mol): -1880.7699748
Atomization free energy at 298.15 K (kcal/mol): -1723.4277406311