Molecule SMILES: CCCN1CC1C(C)=O
Rotational constants A, B, C (GHz): 3.18416, 0.83673, 0.74893
Dipole moment mu (Debye): 1.6121
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1644.565
Zero-point vibrational energy (Hartree): 0.1918
Internal energy at 0 K (Hartree): -404.344331
Internal energy at 298.15 K (Hartree): -404.33386
Enthalpy at 298.15 K (Hartree): -404.332916
Free energy at 298.15 K (Hartree): -404.380653
Heat capacity at 298.15 K (cal/mol K): 37.402
Atomization energy at 0 K (kcal/mol): -2048.777979442
Atomization energy at 298.15 K (kcal/mol): -2061.7598856341
Atomization enthalpy at 298.15 K (kcal/mol): -2074.207781667
Atomization free energy at 298.15 K (kcal/mol): -1901.950913586