Molecule SMILES: CN1CCC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.82577, 1.34932, 0.954
Dipole moment mu (Debye): 4.8154
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1509
Electronic spatial extent r2 (Bohr^2): 1212.6065
Zero-point vibrational energy (Hartree): 0.147043
Internal energy at 0 K (Hartree): -439.104974
Internal energy at 298.15 K (Hartree): -439.096364
Enthalpy at 298.15 K (Hartree): -439.09542
Free energy at 298.15 K (Hartree): -439.138803
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1762.5886947941
Atomization energy at 298.15 K (kcal/mol): -1773.18355675
Atomization enthalpy at 298.15 K (kcal/mol): -1783.259468763
Atomization free energy at 298.15 K (kcal/mol): -1640.683148873