Molecule SMILES: CC(=O)C1CN1CC=O
Rotational constants A, B, C (GHz): 3.63084, 0.85156, 0.77145
Dipole moment mu (Debye): 4.4519
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1493.8721
Zero-point vibrational energy (Hartree): 0.143866
Internal energy at 0 K (Hartree): -439.076527
Internal energy at 298.15 K (Hartree): -439.066716
Enthalpy at 298.15 K (Hartree): -439.065772
Free energy at 298.15 K (Hartree): -439.112823
Heat capacity at 298.15 K (cal/mol K): 33.802
Atomization energy at 0 K (kcal/mol): -1744.737946271
Atomization energy at 298.15 K (kcal/mol): -1754.5791699181
Atomization enthalpy at 298.15 K (kcal/mol): -1764.655081931
Atomization free energy at 298.15 K (kcal/mol): -1624.380465053