Molecule SMILES: CCC(=O)C1OC1CO
Rotational constants A, B, C (GHz): 2.63202, 0.94619, 0.85894
Dipole moment mu (Debye): 1.2925
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1443.1039
Zero-point vibrational energy (Hartree): 0.156005
Internal energy at 0 K (Hartree): -460.152871
Internal energy at 298.15 K (Hartree): -460.142727
Enthalpy at 298.15 K (Hartree): -460.141783
Free energy at 298.15 K (Hartree): -460.189428
Heat capacity at 298.15 K (cal/mol K): 35.403
Atomization energy at 0 K (kcal/mol): -1804.5728119481
Atomization energy at 298.15 K (kcal/mol): -1815.093627842
Atomization enthalpy at 298.15 K (kcal/mol): -1825.76253586
Atomization free energy at 298.15 K (kcal/mol): -1677.7457129401