Molecule SMILES: CCC(=O)c1conn1
Rotational constants A, B, C (GHz): 4.53314, 0.9928, 0.8226
Dipole moment mu (Debye): 0.7286
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1331.5008
Zero-point vibrational energy (Hartree): 0.110686
Internal energy at 0 K (Hartree): -453.946604
Internal energy at 298.15 K (Hartree): -453.938111
Enthalpy at 298.15 K (Hartree): -453.937167
Free energy at 298.15 K (Hartree): -453.980774
Heat capacity at 298.15 K (cal/mol K): 29.591
Atomization energy at 0 K (kcal/mol): -1514.9485430341
Atomization energy at 298.15 K (kcal/mol): -1522.950537802
Atomization enthalpy at 298.15 K (kcal/mol): -1531.2474618
Atomization free energy at 298.15 K (kcal/mol): -1413.0053134211