Molecule SMILES: CN1CC2C(O)C12C=O
Rotational constants A, B, C (GHz): 2.29119, 1.48565, 1.26834
Dipole moment mu (Debye): 3.2393
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1086.4133
Zero-point vibrational energy (Hartree): 0.14568
Internal energy at 0 K (Hartree): -439.038685
Internal energy at 298.15 K (Hartree): -439.029725
Enthalpy at 298.15 K (Hartree): -439.028781
Free energy at 298.15 K (Hartree): -439.072037
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -1720.991750693
Atomization energy at 298.15 K (kcal/mol): -1731.366984499
Atomization enthalpy at 298.15 K (kcal/mol): -1741.442896512
Atomization free energy at 298.15 K (kcal/mol): -1598.786882979