Molecule SMILES: CCC(=O)CCO
Rotational constants A, B, C (GHz): 8.29055, 1.12223, 1.01298
Dipole moment mu (Debye): 1.1385
Isotropic polarizability alpha (Bohr^3): 60.94
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1142.851
Zero-point vibrational energy (Hartree): 0.14558
Internal energy at 0 K (Hartree): -346.875201
Internal energy at 298.15 K (Hartree): -346.8662
Enthalpy at 298.15 K (Hartree): -346.865256
Free energy at 298.15 K (Hartree): -346.909917
Heat capacity at 298.15 K (cal/mol K): 30.129
Atomization energy at 0 K (kcal/mol): -1574.704342577
Atomization energy at 298.15 K (kcal/mol): -1584.164668261
Atomization enthalpy at 298.15 K (kcal/mol): -1593.648839287
Atomization free energy at 298.15 K (kcal/mol): -1465.232259982