Molecule SMILES: CN1CC(C(C)=O)C1=O
Rotational constants A, B, C (GHz): 2.89638, 1.21147, 0.96819
Dipole moment mu (Debye): 2.6699
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1256.7575
Zero-point vibrational energy (Hartree): 0.145755
Internal energy at 0 K (Hartree): -439.132513
Internal energy at 298.15 K (Hartree): -439.122863
Enthalpy at 298.15 K (Hartree): -439.121919
Free energy at 298.15 K (Hartree): -439.167781
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1779.8696651451
Atomization energy at 298.15 K (kcal/mol): -1789.811917741
Atomization enthalpy at 298.15 K (kcal/mol): -1799.887829754
Atomization free energy at 298.15 K (kcal/mol): -1658.867104675