Molecule SMILES: CC1(O)CCC1=O
Rotational constants A, B, C (GHz): 3.39434, 2.71916, 2.16812
Dipole moment mu (Debye): 2.0822
Isotropic polarizability alpha (Bohr^3): 57.22
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 682.4644
Zero-point vibrational energy (Hartree): 0.122791
Internal energy at 0 K (Hartree): -345.663386
Internal energy at 298.15 K (Hartree): -345.655772
Enthalpy at 298.15 K (Hartree): -345.654828
Free energy at 298.15 K (Hartree): -345.695098
Heat capacity at 298.15 K (cal/mol K): 27.353
Atomization energy at 0 K (kcal/mol): -1442.131143656
Atomization energy at 298.15 K (kcal/mol): -1450.684718835
Atomization enthalpy at 298.15 K (kcal/mol): -1458.982897851
Atomization free energy at 298.15 K (kcal/mol): -1344.144985797