Molecule SMILES: O=CC(=O)C1CCO1
Rotational constants A, B, C (GHz): 3.78058, 1.5794, 1.24251
Dipole moment mu (Debye): 2.0009
Isotropic polarizability alpha (Bohr^3): 58.51
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.1003
HOMO-LUMO gap (Hartree): 0.1449
Electronic spatial extent r2 (Bohr^2): 944.4932
Zero-point vibrational energy (Hartree): 0.105169
Internal energy at 0 K (Hartree): -419.663122
Internal energy at 298.15 K (Hartree): -419.655254
Enthalpy at 298.15 K (Hartree): -419.65431
Free energy at 298.15 K (Hartree): -419.696836
Heat capacity at 298.15 K (cal/mol K): 26.294
Atomization energy at 0 K (kcal/mol): -1401.7841974831
Atomization energy at 298.15 K (kcal/mol): -1409.289832632
Atomization enthalpy at 298.15 K (kcal/mol): -1416.994388134
Atomization free energy at 298.15 K (kcal/mol): -1309.042132337